2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide

C12H11FN4O — CID 114110306

IUPAC2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide
SMILESNc1ccc(F)cc1C(=O)NCc1ccncn1
InChIInChI=1S/C12H11FN4O/c13-8-1-2-11(14)10(5-8)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6,14H2,(H,16,18)
InChIKeyDIIIKEANXFKLLQ-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.13
Rot. Bonds3

About 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide

2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 114110306) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide
PubChem CID114110306
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide
SMILESNc1ccc(F)cc1C(=O)NCc1ccncn1
InChIInChI=1S/C12H11FN4O/c13-8-1-2-11(14)10(5-8)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6,14H2,(H,16,18)
InChIKeyDIIIKEANXFKLLQ-UHFFFAOYSA-N
XLogP1.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.13
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

2-amino-5-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43132619
2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111114
2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111164
2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111113
2-amino-N-[(3-ethyl-2-pyridinyl)methyl]-5-fluorobenzamide
CID 82741369
2-amino-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63248198
2-amino-5-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 63238947
2-amino-N-[(4-chlorophenyl)methyl]-5-fluorobenzamide
CID 43245704
4-fluoro-3-hydroxy-N-(pyrimidin-4-ylmethyl)benzamide
CID 77082981
2-amino-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 54915790
2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111115
2-amino-5-fluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54904588

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide (CID 114110306) is 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide is Nc1ccc(F)cc1C(=O)NCc1ccncn1.
What is the InChIKey of 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is DIIIKEANXFKLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c13-8-1-2-11(14)10(5-8)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6,14H2,(H,16,18).
What are the key properties of 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide?
2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 246.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 114110306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).