2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid

C28H28ClN5O3 — CID 68754107

IUPAC2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)O)c(Cl)n3C)n2)c(C)c1
InChIInChI=1S/C28H28ClN5O3/c1-5-17-8-7-9-18(6-2)24(17)33-26(35)19-10-11-21(16(3)14-19)31-28-30-13-12-22(32-28)23-15-20(27(36)37)25(29)34(23)4/h7-15H,5-6H2,1-4H3,(H,33,35)(H,36,37)(H,30,31,32)
InChIKeyJIKJJSAXZQKFAI-UHFFFAOYSA-N
MW518.02 g/mol
LogP6.26
Rot. Bonds8

About 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid

2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid (PubChem CID 68754107) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid
PubChem CID68754107
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)O)c(Cl)n3C)n2)c(C)c1
InChIInChI=1S/C28H28ClN5O3/c1-5-17-8-7-9-18(6-2)24(17)33-26(35)19-10-11-21(16(3)14-19)31-28-30-13-12-22(32-28)23-15-20(27(36)37)25(29)34(23)4/h7-15H,5-6H2,1-4H3,(H,33,35)(H,36,37)(H,30,31,32)
InChIKeyJIKJJSAXZQKFAI-UHFFFAOYSA-N
XLogP6.26
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917418
1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 68754071
N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917717
N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917568
N-(2-ethyl-6-methylphenyl)-3-methyl-4-(methylamino)benzamide
CID 63209862
2-(4-chloro-2-methylanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315331
N-(2,6-diethylphenyl)-4-hydroxy-3-methylbenzamide
CID 103956619
2-(4-acetylanilino)-N-(2,6-diethylphenyl)pyrimidine-4-carboxamide
CID 109316275
N-(4-chloro-2-methylphenyl)-2-(2-ethylanilino)pyrimidine-4-carboxamide
CID 109315533
N-(2,6-diethylphenyl)-3-[2-(2-methoxyanilino)pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 66558169
[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
CID 118353045
5-chloro-2-(2-ethyl-6-methylanilino)benzoic acid
CID 63528499

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid (CID 68754107) is 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)O)c(Cl)n3C)n2)c(C)c1.
What is the InChIKey of 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid?
The InChIKey is JIKJJSAXZQKFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-5-17-8-7-9-18(6-2)24(17)33-26(35)19-10-11-21(16(3)14-19)31-28-30-13-12-22(32-28)23-15-20(27(36)37)25(29)34(23)4/h7-15H,5-6H2,1-4H3,(H,33,35)(H,36,37)(H,30,31,32).
What are the key properties of 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid?
2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid has a molecular weight of 518.02 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 68754107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).