4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

C13H11FN4O — CID 115143580

IUPAC4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCc1cc(CNc2cc(C#N)[nH]c(=O)n2)ccc1F
InChIInChI=1S/C13H11FN4O/c1-8-4-9(2-3-11(8)14)7-16-12-5-10(6-15)17-13(19)18-12/h2-5H,7H2,1H3,(H2,16,17,18,19)
InChIKeyOYNRKHTZGNLTRI-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.70
Rot. Bonds3

About 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143580) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143580
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCc1cc(CNc2cc(C#N)[nH]c(=O)n2)ccc1F
InChIInChI=1S/C13H11FN4O/c1-8-4-9(2-3-11(8)14)7-16-12-5-10(6-15)17-13(19)18-12/h2-5H,7H2,1H3,(H2,16,17,18,19)
InChIKeyOYNRKHTZGNLTRI-UHFFFAOYSA-N
XLogP1.70
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143580) is 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is Cc1cc(CNc2cc(C#N)[nH]c(=O)n2)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is OYNRKHTZGNLTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-8-4-9(2-3-11(8)14)7-16-12-5-10(6-15)17-13(19)18-12/h2-5H,7H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 258.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methylphenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).