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Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate

C32H31ClN4O7 — CID 172594106

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)ncn(-c2c(C)cc(C#N)cc2Cl)c1=O
InChIInChI=1S/C32H31ClN4O7/c1-19-11-20(15-34)12-25(33)29(19)37-18-35-30(28(31(37)38)32(39)44-6)36(16-21-7-9-23(40-2)13-26(21)42-4)17-22-8-10-24(41-3)14-27(22)43-5/h7-14,18H,16-17H2,1-6H3
InChIKeyLLQCGROFCDESFV-UHFFFAOYSA-N
MW619.07 g/mol
LogP5.09
Rot. Bonds11

About Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate

Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate (PubChem CID 172594106) has the molecular formula C32H31ClN4O7 and a molecular weight of 619.07 g/mol. Its IUPAC name is methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound NameMethyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate
PubChem CID172594106
Molecular FormulaC32H31ClN4O7
Molecular Weight619.07 g/mol
Exact Mass618.19
IUPAC Namemethyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)ncn(-c2c(C)cc(C#N)cc2Cl)c1=O
InChIInChI=1S/C32H31ClN4O7/c1-19-11-20(15-34)12-25(33)29(19)37-18-35-30(28(31(37)38)32(39)44-6)36(16-21-7-9-23(40-2)13-26(21)42-4)17-22-8-10-24(41-3)14-27(22)43-5/h7-14,18H,16-17H2,1-6H3
InChIKeyLLQCGROFCDESFV-UHFFFAOYSA-N
XLogP5.09
TPSA125.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate?
The IUPAC name of Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate (CID 172594106) is methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate is COC(=O)c1c(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)ncn(-c2c(C)cc(C#N)cc2Cl)c1=O.
What is the InChIKey of Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate?
The InChIKey is LLQCGROFCDESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O7/c1-19-11-20(15-34)12-25(33)29(19)37-18-35-30(28(31(37)38)32(39)44-6)36(16-21-7-9-23(40-2)13-26(21)42-4)17-22-8-10-24(41-3)14-27(22)43-5/h7-14,18H,16-17H2,1-6H3.
What are the key properties of Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate?
Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate has a molecular weight of 619.07 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 172594106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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