methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate

C19H15ClN4O3 — CID 109358072

IUPACmethyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Nc3ccccc3Cl)ncn2)cc1
InChIInChI=1S/C19H15ClN4O3/c1-27-19(26)12-6-8-13(9-7-12)23-18(25)16-10-17(22-11-21-16)24-15-5-3-2-4-14(15)20/h2-11H,1H3,(H,23,25)(H,21,22,24)
InChIKeyPRFIUHZXFFYQCI-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109358072) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109358072
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Namemethyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Nc3ccccc3Cl)ncn2)cc1
InChIInChI=1S/C19H15ClN4O3/c1-27-19(26)12-6-8-13(9-7-12)23-18(25)16-10-17(22-11-21-16)24-15-5-3-2-4-14(15)20/h2-11H,1H3,(H,23,25)(H,21,22,24)
InChIKeyPRFIUHZXFFYQCI-UHFFFAOYSA-N
XLogP3.91
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate 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

methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358350
6-(2-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356960
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901
ethyl 4-[[6-(2-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357274
6-(2-chloroanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338941
N-(4-chlorophenyl)-6-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109358268
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359485
6-(2-methoxyanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358693
N-(4-acetylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357824
N-(4-chlorophenyl)-6-(2-ethylanilino)pyrimidine-4-carboxamide
CID 109357249
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109358072) is methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(Nc3ccccc3Cl)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is PRFIUHZXFFYQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-27-19(26)12-6-8-13(9-7-12)23-18(25)16-10-17(22-11-21-16)24-15-5-3-2-4-14(15)20/h2-11H,1H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 382.81 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109358072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).