1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide

C19H13F3N4O3 — CID 53040176

IUPAC1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(F)cc2F)c1=O
InChIInChI=1S/C19H13F3N4O3/c20-11-3-1-10(2-4-11)18-24-8-13(17(23)28)19(29)26(18)9-16(27)25-15-6-5-12(21)7-14(15)22/h1-8H,9H2,(H2,23,28)(H,25,27)
InChIKeyHCDJBWXYMBBVKQ-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.07
Rot. Bonds5

About 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide

1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide (PubChem CID 53040176) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
PubChem CID53040176
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(F)cc2F)c1=O
InChIInChI=1S/C19H13F3N4O3/c20-11-3-1-10(2-4-11)18-24-8-13(17(23)28)19(29)26(18)9-16(27)25-15-6-5-12(21)7-14(15)22/h1-8H,9H2,(H2,23,28)(H,25,27)
InChIKeyHCDJBWXYMBBVKQ-UHFFFAOYSA-N
XLogP2.07
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
CID 53040163
1-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
CID 53040197
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040213
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
N-[1-(2-amino-2-oxoethyl)-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-3-phenylpropanamide
CID 18725852
N-(2,4-difluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
CID 51368513
1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040208
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,4-difluorophenyl)acetamide
CID 60972273
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962269
diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852224
ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7012162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide (CID 53040176) is 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide is NC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(F)cc2F)c1=O.
What is the InChIKey of 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is HCDJBWXYMBBVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c20-11-3-1-10(2-4-11)18-24-8-13(17(23)28)19(29)26(18)9-16(27)25-15-6-5-12(21)7-14(15)22/h1-8H,9H2,(H2,23,28)(H,25,27).
What are the key properties of 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 402.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 53040176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).