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

C32H31ClN4O7 — CID 172594106

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

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

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Related Compounds

ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 172593967
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate
CID 172593416
4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 27774409
2-(3,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 36999617
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid
CID 69368554
4-amino-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxo-N-[3-[(2R)-piperidin-2-yl]phenyl]pyrimidine-5-carboxamide
CID 172594148
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 39273650
2-[(5-cyano-2-pyridinyl)amino]-N-[(2,4-dimethoxyphenyl)methyl]acetamide
CID 138996405
methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 171829984
methyl 4-chloro-3-[5,7-dichloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]benzoate
CID 18753038

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).