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

C20H15F3N4O3 — CID 53040196

IUPAC1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(F)ccc2F)c1=O
InChIInChI=1S/C20H15F3N4O3/c1-24-19(29)14-9-25-18(11-2-4-12(21)5-3-11)27(20(14)30)10-17(28)26-16-8-13(22)6-7-15(16)23/h2-9H,10H2,1H3,(H,24,29)(H,26,28)
InChIKeyMSWHLWFTRIVYRH-UHFFFAOYSA-N
MW416.36 g/mol
LogP2.33
Rot. Bonds5

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

1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 53040196) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID53040196
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(F)ccc2F)c1=O
InChIInChI=1S/C20H15F3N4O3/c1-24-19(29)14-9-25-18(11-2-4-12(21)5-3-11)27(20(14)30)10-17(28)26-16-8-13(22)6-7-15(16)23/h2-9H,10H2,1H3,(H,24,29)(H,26,28)
InChIKeyMSWHLWFTRIVYRH-UHFFFAOYSA-N
XLogP2.33
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide (CID 53040196) is 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide is CNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(F)ccc2F)c1=O.
What is the InChIKey of 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is MSWHLWFTRIVYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-24-19(29)14-9-25-18(11-2-4-12(21)5-3-11)27(20(14)30)10-17(28)26-16-8-13(22)6-7-15(16)23/h2-9H,10H2,1H3,(H,24,29)(H,26,28).
What are the key properties of 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide?
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 53040196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).