(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate

C27H29N5O4 — CID 139471893

IUPAC(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(NC3C=NC(C)=CC3)n2)c(OC)c1
InChIInChI=1S/C27H29N5O4/c1-17-7-6-8-18(2)25(17)36-27(33)32(22-12-11-21(34-4)15-23(22)35-5)24-13-14-28-26(31-24)30-20-10-9-19(3)29-16-20/h6-9,11-16,20H,10H2,1-5H3,(H,28,30,31)
InChIKeyZUMVDZCZSGPXCP-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.61
Rot. Bonds7

About (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate (PubChem CID 139471893) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate
PubChem CID139471893
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(NC3C=NC(C)=CC3)n2)c(OC)c1
InChIInChI=1S/C27H29N5O4/c1-17-7-6-8-18(2)25(17)36-27(33)32(22-12-11-21(34-4)15-23(22)35-5)24-13-14-28-26(31-24)30-20-10-9-19(3)29-16-20/h6-9,11-16,20H,10H2,1-5H3,(H,28,30,31)
InChIKeyZUMVDZCZSGPXCP-UHFFFAOYSA-N
XLogP5.61
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843159
(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69059580
(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69063116
(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69066257
(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate
CID 146253608
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
(2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69065413
(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 166675854
(2,6-dimethylphenyl) N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,5-dimethoxyphenyl)carbamate
CID 69066745
(2,4-dimethoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-(4-sulfamoylanilino)pyrimidin-4-yl]carbamate
CID 11478388
(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69060967
(2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 69205007

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate (CID 139471893) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(NC3C=NC(C)=CC3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate?
The InChIKey is ZUMVDZCZSGPXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17-7-6-8-18(2)25(17)36-27(33)32(22-12-11-21(34-4)15-23(22)35-5)24-13-14-28-26(31-24)30-20-10-9-19(3)29-16-20/h6-9,11-16,20H,10H2,1-5H3,(H,28,30,31).
What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[(6-methyl-3,4-dihydropyridin-3-yl)amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 139471893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).