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

C20H17ClN4O3 — CID 109317304

IUPACmethyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-7-8-13(11-15(12)21)23-18(26)17-9-10-22-20(25-17)24-16-6-4-3-5-14(16)19(27)28-2/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyGZDQSUIHLNGGIG-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

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

methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109317304) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109317304
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-7-8-13(11-15(12)21)23-18(26)17-9-10-22-20(25-17)24-16-6-4-3-5-14(16)19(27)28-2/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyGZDQSUIHLNGGIG-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

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317289
methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314141
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
N-(3-chloro-4-methylphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317314
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109314723
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317290
2-(3-chloro-4-methylanilino)-N-(3-chlorophenyl)pyrimidine-4-carboxamide
CID 109316874
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110
N-(3,4-dichlorophenyl)-2-(2,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109314882
N-(3-chloro-4-methylphenyl)-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317293
2-(2-bromoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315086

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109317304) is methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is GZDQSUIHLNGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-7-8-13(11-15(12)21)23-18(26)17-9-10-22-20(25-17)24-16-6-4-3-5-14(16)19(27)28-2/h3-11H,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-[(3-chloro-4-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 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109317304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).