methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate

C32H35N3O6 — CID 172593416

IUPACmethyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(C)cc(CCO)cc2C)c1=O
InChIInChI=1S/C32H35N3O6/c1-21-16-25(14-15-36)17-22(2)29(21)35-20-33-30(28(31(35)37)32(38)41-5)34(18-23-6-10-26(39-3)11-7-23)19-24-8-12-27(40-4)13-9-24/h6-13,16-17,20,36H,14-15,18-19H2,1-5H3
InChIKeyPVDIJRZPCQMLGB-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.39
Rot. Bonds11

About methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate

methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 172593416) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate
PubChem CID172593416
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Namemethyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(C)cc(CCO)cc2C)c1=O
InChIInChI=1S/C32H35N3O6/c1-21-16-25(14-15-36)17-22(2)29(21)35-20-33-30(28(31(35)37)32(38)41-5)34(18-23-6-10-26(39-3)11-7-23)19-24-8-12-27(40-4)13-9-24/h6-13,16-17,20,36H,14-15,18-19H2,1-5H3
InChIKeyPVDIJRZPCQMLGB-UHFFFAOYSA-N
XLogP4.39
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-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
ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate
CID 172593713
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 172593933
methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate
CID 172594106
methyl 3-[bis[(4-methoxyphenyl)methyl]amino]-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
CID 176803994
[4-(2-hydroxyethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294550
ethyl N-[4-amino-2-[ethyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]carbamate
CID 110180031
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
CID 174231975
N,N-bis[(4-methoxyphenyl)methyl]-3-prop-1-en-2-ylpyrazin-2-amine
CID 175757168
2-[2-(4-methoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 109001188
methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
CID 175431857

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate (CID 172593416) is methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate is COC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(C)cc(CCO)cc2C)c1=O.
What is the InChIKey of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is PVDIJRZPCQMLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-21-16-25(14-15-36)17-22(2)29(21)35-20-33-30(28(31(35)37)32(38)41-5)34(18-23-6-10-26(39-3)11-7-23)19-24-8-12-27(40-4)13-9-24/h6-13,16-17,20,36H,14-15,18-19H2,1-5H3.
What are the key properties of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate?
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 172593416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).