methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate

C19H15ClN4O3 — CID 109358245

IUPACmethyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C19H15ClN4O3/c1-27-19(26)12-3-2-4-15(9-12)24-18(25)16-10-17(22-11-21-16)23-14-7-5-13(20)6-8-14/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyYAMTVWZDSBZLDT-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.91
Rot. Bonds5

About methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109358245) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109358245
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Namemethyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C19H15ClN4O3/c1-27-19(26)12-3-2-4-15(9-12)24-18(25)16-10-17(22-11-21-16)23-14-7-5-13(20)6-8-14/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyYAMTVWZDSBZLDT-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

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Related Compounds

methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359511
methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199300
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
6-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356962
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
N-(3-acetylphenyl)-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359259

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109358245) is methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is YAMTVWZDSBZLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-27-19(26)12-3-2-4-15(9-12)24-18(25)16-10-17(22-11-21-16)23-14-7-5-13(20)6-8-14/h2-11H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-(4-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 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109358245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).