3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide

C13H13FN4O — CID 61138905

IUPAC3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
SMILESCc1nccc(CNC(=O)c2ccc(F)c(N)c2)n1
InChIInChI=1S/C13H13FN4O/c1-8-16-5-4-10(18-8)7-17-13(19)9-2-3-11(14)12(15)6-9/h2-6H,7,15H2,1H3,(H,17,19)
InChIKeyCMQYOTJSXWNTLR-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.44
Rot. Bonds3

About 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide

3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide (PubChem CID 61138905) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
PubChem CID61138905
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
SMILESCc1nccc(CNC(=O)c2ccc(F)c(N)c2)n1
InChIInChI=1S/C13H13FN4O/c1-8-16-5-4-10(18-8)7-17-13(19)9-2-3-11(14)12(15)6-9/h2-6H,7,15H2,1H3,(H,17,19)
InChIKeyCMQYOTJSXWNTLR-UHFFFAOYSA-N
XLogP1.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282063
3-amino-4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 63279962
3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 79467462
4-amino-3,5-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 82832714
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998603
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 103752547
4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 80972967
3-amino-4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 61139818
2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110
5,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 47298865
N-[(2-methylpyrimidin-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47292400
methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
CID 142290980

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide (CID 61138905) is 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide is Cc1nccc(CNC(=O)c2ccc(F)c(N)c2)n1.
What is the InChIKey of 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is CMQYOTJSXWNTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-8-16-5-4-10(18-8)7-17-13(19)9-2-3-11(14)12(15)6-9/h2-6H,7,15H2,1H3,(H,17,19).
What are the key properties of 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 260.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 61138905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).