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

C20H16F2N4O3 — CID 109318653

IUPACethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-19(28)13-5-3-4-6-15(13)25-20-23-10-9-17(26-20)18(27)24-16-8-7-12(21)11-14(16)22/h3-11H,2H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyUYBGGNZGIOTTTI-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.93
Rot. Bonds6

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

ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109318653) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109318653
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Nameethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-19(28)13-5-3-4-6-15(13)25-20-23-10-9-17(26-20)18(27)24-16-8-7-12(21)11-14(16)22/h3-11H,2H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyUYBGGNZGIOTTTI-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

Analyze ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317538
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
2-(3-chloro-2-methylanilino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109317062
ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164884
ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316861
ethyl 2-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
N-(2,4-difluorophenyl)-2-(2,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109314880
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
2-(2,4-difluoroanilino)-N-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxamide
CID 109317953
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109318653) is ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(F)cc2F)n1.
What is the InChIKey of ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is UYBGGNZGIOTTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-2-29-19(28)13-5-3-4-6-15(13)25-20-23-10-9-17(26-20)18(27)24-16-8-7-12(21)11-14(16)22/h3-11H,2H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-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-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109318653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).