3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide

C12H10FN3O2 — CID 116618428

IUPAC3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(Cn2cccnc2=O)c(F)c1
InChIInChI=1S/C12H10FN3O2/c13-10-6-8(11(14)17)2-3-9(10)7-16-5-1-4-15-12(16)18/h1-6H,7H2,(H2,14,17)
InChIKeyNCSUNXLGRUIBNS-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.53
Rot. Bonds3

About 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide

3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide (PubChem CID 116618428) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide
PubChem CID116618428
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(Cn2cccnc2=O)c(F)c1
InChIInChI=1S/C12H10FN3O2/c13-10-6-8(11(14)17)2-3-9(10)7-16-5-1-4-15-12(16)18/h1-6H,7H2,(H2,14,17)
InChIKeyNCSUNXLGRUIBNS-UHFFFAOYSA-N
XLogP0.53
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 114761112
3-fluoro-4-(indol-1-ylmethyl)benzamide
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3-fluoro-4-[(4-oxo-1-pyridinyl)methyl]benzamide
CID 116622136
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
CID 66308705
3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide
CID 24700558
4-fluoro-3-[(2-methylimidazol-1-yl)methyl]benzamide
CID 63811780
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 83133649
4-[(6-bromoindol-1-yl)methyl]-3-fluorobenzamide
CID 116621806
1-[(2-amino-3-pyridinyl)methyl]pyrimidin-2-one
CID 62464183
3-fluoro-4-[[(3-methyl-2-pyridinyl)methylamino]methyl]benzamide
CID 63306626
4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
CID 63072890
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide (CID 116618428) is 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide is NC(=O)c1ccc(Cn2cccnc2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide?
The InChIKey is NCSUNXLGRUIBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c13-10-6-8(11(14)17)2-3-9(10)7-16-5-1-4-15-12(16)18/h1-6H,7H2,(H2,14,17).
What are the key properties of 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide?
3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide has a molecular weight of 247.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide is sourced from PubChem (CID 116618428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).