ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

C20H16F2N4O3 — CID 109359813

IUPACethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(F)cc2F)ncn1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-20(28)13-5-3-4-6-15(13)25-18-10-17(23-11-24-18)19(27)26-16-8-7-12(21)9-14(16)22/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDJUNLXMOFSVACU-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.93
Rot. Bonds6

About ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109359813) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109359813
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Nameethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(F)cc2F)ncn1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-20(28)13-5-3-4-6-15(13)25-18-10-17(23-11-24-18)19(27)26-16-8-7-12(21)9-14(16)22/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDJUNLXMOFSVACU-UHFFFAOYSA-N
XLogP3.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164884
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318653
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
N-(2,4-difluorophenyl)-6-(2-methoxy-5-methylanilino)pyrimidine-4-carboxamide
CID 109359110
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
6-anilino-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355773
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
6-(2,4-difluoroanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109359813) is ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(F)cc2F)ncn1.
What is the InChIKey of ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is DJUNLXMOFSVACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-2-29-20(28)13-5-3-4-6-15(13)25-18-10-17(23-11-24-18)19(27)26-16-8-7-12(21)9-14(16)22/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 398.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109359813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).