methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H17ClN4O3 — CID 109265338

IUPACmethyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncc(C(=O)Nc3ccccc3C)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-5-3-4-6-16(12)24-18(26)14-10-22-20(23-11-14)25-17-9-13(19(27)28-2)7-8-15(17)21/h3-11H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXVBOPWAOFBVLDI-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109265338) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109265338
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncc(C(=O)Nc3ccccc3C)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-5-3-4-6-16(12)24-18(26)14-10-22-20(23-11-14)25-17-9-13(19(27)28-2)7-8-15(17)21/h3-11H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXVBOPWAOFBVLDI-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichloroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265360
2-(4-chloro-2-methoxy-5-methylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265367
N-(4-chloro-2-methylphenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265407
2-(2,5-dichloroanilino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267194
2-(2-chloroanilino)-N-(5-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268652
methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109126784
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109249854
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
N-(2-chlorophenyl)-2-(2-methoxyanilino)pyrimidine-5-carboxamide
CID 109268603
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651
N-(3-chloro-4-fluorophenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265409
N-(4-chloro-2-methylphenyl)-2-(2,3-dimethylanilino)pyrimidine-5-carboxamide
CID 109267225

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109265338) is methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ncc(C(=O)Nc3ccccc3C)cn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is XVBOPWAOFBVLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-5-3-4-6-16(12)24-18(26)14-10-22-20(23-11-14)25-17-9-13(19(27)28-2)7-8-15(17)21/h3-11H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109265338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).