4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

C13H11FN4O — CID 115143639

IUPAC4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCN(Cc1ccccc1F)c1cc(C#N)[nH]c(=O)n1
InChIInChI=1S/C13H11FN4O/c1-18(8-9-4-2-3-5-11(9)14)12-6-10(7-15)16-13(19)17-12/h2-6H,8H2,1H3,(H,16,17,19)
InChIKeyGYISGTRRYJKZKM-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.42
Rot. Bonds3

About 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143639) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143639
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCN(Cc1ccccc1F)c1cc(C#N)[nH]c(=O)n1
InChIInChI=1S/C13H11FN4O/c1-18(8-9-4-2-3-5-11(9)14)12-6-10(7-15)16-13(19)17-12/h2-6H,8H2,1H3,(H,16,17,19)
InChIKeyGYISGTRRYJKZKM-UHFFFAOYSA-N
XLogP1.42
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143639) is 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is CN(Cc1ccccc1F)c1cc(C#N)[nH]c(=O)n1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is GYISGTRRYJKZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-18(8-9-4-2-3-5-11(9)14)12-6-10(7-15)16-13(19)17-12/h2-6H,8H2,1H3,(H,16,17,19).
What are the key properties of 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 258.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).