3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile

C15H14FN3O — CID 136769392

IUPAC3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile
SMILESCc1c(-c2cc(F)cc(C#N)c2)nc(C(C)C)[nH]c1=O
InChIInChI=1S/C15H14FN3O/c1-8(2)14-18-13(9(3)15(20)19-14)11-4-10(7-17)5-12(16)6-11/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyYCJBWLXSNZPNRJ-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.88
Rot. Bonds2

About 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile

3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile (PubChem CID 136769392) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile
PubChem CID136769392
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile
SMILESCc1c(-c2cc(F)cc(C#N)c2)nc(C(C)C)[nH]c1=O
InChIInChI=1S/C15H14FN3O/c1-8(2)14-18-13(9(3)15(20)19-14)11-4-10(7-17)5-12(16)6-11/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyYCJBWLXSNZPNRJ-UHFFFAOYSA-N
XLogP2.88
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile (CID 136769392) is 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile is Cc1c(-c2cc(F)cc(C#N)c2)nc(C(C)C)[nH]c1=O.
What is the InChIKey of 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile?
The InChIKey is YCJBWLXSNZPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c1-8(2)14-18-13(9(3)15(20)19-14)11-4-10(7-17)5-12(16)6-11/h4-6,8H,1-3H3,(H,18,19,20).
What are the key properties of 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile?
3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile has a molecular weight of 271.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 136769392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).