N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide

C16H13F2N3O3 — CID 177328768

IUPACN-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)c(F)c1)n1ccc(C2CC2)nc1=O
InChIInChI=1S/C16H13F2N3O3/c17-11-4-3-10(7-12(11)18)14(23)15(19-8-22)21-6-5-13(9-1-2-9)20-16(21)24/h3-9,15H,1-2H2,(H,19,22)
InChIKeyFGBGTKJWPVTWKD-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.53
Rot. Bonds6

About N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide

N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide (PubChem CID 177328768) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide
PubChem CID177328768
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC NameN-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)c(F)c1)n1ccc(C2CC2)nc1=O
InChIInChI=1S/C16H13F2N3O3/c17-11-4-3-10(7-12(11)18)14(23)15(19-8-22)21-6-5-13(9-1-2-9)20-16(21)24/h3-9,15H,1-2H2,(H,19,22)
InChIKeyFGBGTKJWPVTWKD-UHFFFAOYSA-N
XLogP1.53
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-Amino-4-benzoyl-5-fluoro-1,3-dihydropyrimidin-2-one
CID 152778399
N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide
CID 171098722
N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
CID 171099076
N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 171099145
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328680
N-[1-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328706
N-[2-(4-chloro-3-fluorophenyl)-1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxoethyl]formamide
CID 177328762
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,5-difluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 177328764
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 177328844
N-[2-(4-chloro-3,5-difluorophenyl)-1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxoethyl]formamide
CID 177328855
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
CID 177328858
N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328860

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide?
The IUPAC name of N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide (CID 177328768) is N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide.
What is the SMILES notation for N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide?
The canonical SMILES for N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide is O=CNC(C(=O)c1ccc(F)c(F)c1)n1ccc(C2CC2)nc1=O.
What is the InChIKey of N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide?
The InChIKey is FGBGTKJWPVTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c17-11-4-3-10(7-12(11)18)14(23)15(19-8-22)21-6-5-13(9-1-2-9)20-16(21)24/h3-9,15H,1-2H2,(H,19,22).
What are the key properties of N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide?
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide has a molecular weight of 333.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide is sourced from PubChem (CID 177328768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).