ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H17ClN4O3 — CID 109317016

IUPACethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-19(27)13-3-7-16(8-4-13)24-20-22-12-11-17(25-20)18(26)23-15-9-5-14(21)6-10-15/h3-12H,2H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKPZQHPBRYVMUTJ-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.30
Rot. Bonds6

About ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109317016) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109317016
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Nameethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-19(27)13-3-7-16(8-4-13)24-20-22-12-11-17(25-20)18(26)23-15-9-5-14(21)6-10-15/h3-12H,2H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKPZQHPBRYVMUTJ-UHFFFAOYSA-N
XLogP4.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315091
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317585
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316132
N-(4-acetylphenyl)-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317859
N-(4-acetylphenyl)-2-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109315686
2-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315052
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109317016) is ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is KPZQHPBRYVMUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-2-28-19(27)13-3-7-16(8-4-13)24-20-22-12-11-17(25-20)18(26)23-15-9-5-14(21)6-10-15/h3-12H,2H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109317016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).