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

C12H9FN4O — CID 115143605

IUPAC4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1cc(NCc2cccc(F)c2)nc(=O)[nH]1
InChIInChI=1S/C12H9FN4O/c13-9-3-1-2-8(4-9)7-15-11-5-10(6-14)16-12(18)17-11/h1-5H,7H2,(H2,15,16,17,18)
InChIKeyVSTRLTUFILRGAJ-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.39
Rot. Bonds3

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

4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143605) has the molecular formula C12H9FN4O and a molecular weight of 244.23 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143605
Molecular FormulaC12H9FN4O
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC Name4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1cc(NCc2cccc(F)c2)nc(=O)[nH]1
InChIInChI=1S/C12H9FN4O/c13-9-3-1-2-8(4-9)7-15-11-5-10(6-14)16-12(18)17-11/h1-5H,7H2,(H2,15,16,17,18)
InChIKeyVSTRLTUFILRGAJ-UHFFFAOYSA-N
XLogP1.39
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143605) is 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is N#Cc1cc(NCc2cccc(F)c2)nc(=O)[nH]1.
What is the InChIKey of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is VSTRLTUFILRGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O/c13-9-3-1-2-8(4-9)7-15-11-5-10(6-14)16-12(18)17-11/h1-5H,7H2,(H2,15,16,17,18).
What are the key properties of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 244.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).