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256521-65-0

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Basic Information
CAS No.: 256521-65-0
Name: phenyl-N-{(1E)-[(6R)-1,3,8-trimethyl-2,4,5,7-tetraoxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidin-6-yl]methylidene}methanaminium
Molecular Structure:
Molecular Structure of 256521-65-0 (phenyl-N-{(1E)-[(6R)-1,3,8-trimethyl-2,4,5,7-tetraoxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidin-6-yl]methylidene}methanaminium)
Formula: C18H19N4O4
Molecular Weight: 355.3673
Boiling Point: 543.8 °C at 760 mmHg
Flash Point: 282.7 °C
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Specification

The Pyrido[2,3-d]pyrimidine-2,4,5,7(1H,3H,6H,8H)-tetrone,1,3,8-trimethyl-6-[[(phenylmethyl)amino]methylene]- is an organic compound with the formula C18H19N4O4. With the CAS registry number 256521-65-0, the systematic name of this chemical is phenyl-N-{(1E)-[(6R)-1,3,8-trimethyl-2,4,5,7-tetraoxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidin-6-yl]methylidene}methanaminium.

Physical properties about Pyrido[2,3-d]pyrimidine-2,4,5,7(1H,3H,6H,8H)-tetrone,1,3,8-trimethyl-6-[[(phenylmethyl)amino]methylene]- are: (1)ACD/LogP: 1.67; (2)ACD/LogD (pH 5.5): -0.47; (3)ACD/LogD (pH 7.4): -0.48; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.39; (7)ACD/KOC (pH 7.4): 1.38; (8)#H bond acceptors: 8; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 81.01 Å2; (11)Flash Point: 282.7 °C; (12)Enthalpy of Vaporization: 82.22 kJ/mol; (13)Boiling Point: 543.8 °C at 760 mmHg; (14)Vapour Pressure: 6.94E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2C=1C(=O)[C@H](C(=O)N(C=1N(C(=O)N2C)C)C)/C=[NH+]/Cc3ccccc3
(2)InChI: InChI=1/C18H18N4O4/c1-20-15-13(17(25)22(3)18(26)21(15)2)14(23)12(16(20)24)10-19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/p+1/b19-10+/t12-/m1/s1
(3)InChIKey: ARJKOQUUTCDPKO-HSTFPQNBBX
(4)Std. InChI: InChI=1S/C18H18N4O4/c1-20-15-13(17(25)22(3)18(26)21(15)2)14(23)12(16(20)24)10-19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/p+1/b19-10+/t12-/m1/s1
(5)Std. InChIKey: ARJKOQUUTCDPKO-AINDZBIGSA-O