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7542-46-3

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Basic Information
CAS No.: 7542-46-3
Name: ethyl 4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)hexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]benzoate
Molecular Structure:
Molecular Structure of 7542-46-3 (ethyl 4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)hexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]benzoate)
Formula: C19H23N5O4
Molecular Weight: 385.42
Synonyms: Benzoicacid, 4-[octahydro-3-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)imidazo[1,5-a]pyrazin-2-yl]-,ethyl ester (9CI);Benzoic acid,p-[octahydro-3-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)imidazo[1,5-a]pyrazin-2-yl]-,ethyl ester (7CI,8CI);NSC 105280;ethyl 4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)hexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]benzoate;
Density: 1.41 g/cm3
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    Benzoic acid,4-[hexahydro-3-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)imidazo[1,5-a]pyrazin-2(3H)-yl]-,ethyl ester Application:Organic Chemicals

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Specification

The Benzoic acid,4-[hexahydro-3-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)imidazo[1,5-a]pyrazin-2(3H)-yl]-,ethyl ester has the CAS registry number 7542-46-3. This chemical's molecular formula is C19H23N5O4 and molecular weight is 385.42. What's more, its systematic name is ethyl 4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)hexahydroimidazo[1,5-a]pyrazin-2(3H)-yl]benzoate. 

Physical properties of Benzoic acid,4-[hexahydro-3-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)imidazo[1,5-a]pyrazin-2(3H)-yl]-,ethyl ester are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 9; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 76.64 Å2; (7)Index of Refraction: 1.664; (8)Molar Refractivity: 101.26 cm3; (9)Molar Volume: 272.8 cm3; (10)Polarizability: 40.14×10-24 cm3; (11)Surface Tension: 69.3 dyne/cm; (12)Density: 1.41 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C1N\C=C(/C(=O)N1)C3N(c2ccc(C(=O)OCC)cc2)CC4N3CCNC4
(2)InChI: InChI=1/C19H23N5O4/c1-2-28-18(26)12-3-5-13(6-4-12)24-11-14-9-20-7-8-23(14)17(24)15-10-21-19(27)22-16(15)25/h3-6,10,14,17,20H,2,7-9,11H2,1H3,(H2,21,22,25,27)
(3)InChIKey: TYYHKCWDXHSXOZ-UHFFFAOYAM