ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate

C20H17ClN4O3 — CID 109316861

IUPACethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-19(27)15-8-3-4-9-16(15)24-18(26)17-10-11-22-20(25-17)23-14-7-5-6-13(21)12-14/h3-12H,2H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyXCDZBIYWKDGOGE-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.30
Rot. Bonds6

About ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109316861) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109316861
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Nameethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-19(27)15-8-3-4-9-16(15)24-18(26)17-10-11-22-20(25-17)23-14-7-5-6-13(21)12-14/h3-12H,2H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyXCDZBIYWKDGOGE-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 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
2-(3-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316816
ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109334961
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318653
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
ethyl 2-[[6-[(3-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128721
ethyl 2-[[2-[(2-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220888
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
ethyl 2-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109316861) is ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is XCDZBIYWKDGOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-2-28-19(27)15-8-3-4-9-16(15)24-18(26)17-10-11-22-20(25-17)23-14-7-5-6-13(21)12-14/h3-12H,2H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]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 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109316861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).