2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile

C22H20FN3O — CID 57460967

IUPAC2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F
InChIInChI=1S/C22H20FN3O/c1-3-6-21-25-15(2)11-22(27)26(21)14-18-10-9-16(12-20(18)23)19-8-5-4-7-17(19)13-24/h4-5,7-12H,3,6,14H2,1-2H3
InChIKeyKFSWKBLHHNEVEB-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.23
Rot. Bonds5

About 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile

2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 57460967) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
PubChem CID57460967
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F
InChIInChI=1S/C22H20FN3O/c1-3-6-21-25-15(2)11-22(27)26(21)14-18-10-9-16(12-20(18)23)19-8-5-4-7-17(19)13-24/h4-5,7-12H,3,6,14H2,1-2H3
InChIKeyKFSWKBLHHNEVEB-UHFFFAOYSA-N
XLogP4.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile (CID 57460967) is 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile is CCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is KFSWKBLHHNEVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-3-6-21-25-15(2)11-22(27)26(21)14-18-10-9-16(12-20(18)23)19-8-5-4-7-17(19)13-24/h4-5,7-12H,3,6,14H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 361.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(4-methyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).