ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H17ClN4O3 — CID 109268853

IUPACethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)Nc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-19(27)13-3-7-17(8-4-13)25-20-22-11-14(12-23-20)18(26)24-16-9-5-15(21)6-10-16/h3-12H,2H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyVMNRSYOXFAFQQH-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.30
Rot. Bonds6

About ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109268853) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109268853
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Nameethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)Nc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-19(27)13-3-7-17(8-4-13)25-20-22-11-14(12-23-20)18(26)24-16-9-5-15(21)6-10-16/h3-12H,2H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyVMNRSYOXFAFQQH-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-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266662
ethyl 4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109270516
N-(4-chlorophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266926
N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
CID 109268262
2-(4-chloroanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266851
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109262560
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109268853) is ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncc(C(=O)Nc3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is VMNRSYOXFAFQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-2-28-19(27)13-3-7-17(8-4-13)25-20-22-11-14(12-23-20)18(26)24-16-9-5-15(21)6-10-16/h3-12H,2H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[5-[(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-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109268853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).