2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile

C23H22FN3O — CID 57460073

IUPAC2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile
SMILESCCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F
InChIInChI=1S/C23H22FN3O/c1-3-4-9-22-26-16(2)12-23(28)27(22)15-19-11-10-17(13-21(19)24)20-8-6-5-7-18(20)14-25/h5-8,10-13H,3-4,9,15H2,1-2H3
InChIKeyPSFNFOODGJRDGX-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.62
Rot. Bonds6

About 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile

2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile (PubChem CID 57460073) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile
PubChem CID57460073
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile
SMILESCCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F
InChIInChI=1S/C23H22FN3O/c1-3-4-9-22-26-16(2)12-23(28)27(22)15-19-11-10-17(13-21(19)24)20-8-6-5-7-18(20)14-25/h5-8,10-13H,3-4,9,15H2,1-2H3
InChIKeyPSFNFOODGJRDGX-UHFFFAOYSA-N
XLogP4.62
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile (CID 57460073) is 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile is CCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F.
What is the InChIKey of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile?
The InChIKey is PSFNFOODGJRDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-3-4-9-22-26-16(2)12-23(28)27(22)15-19-11-10-17(13-21(19)24)20-8-6-5-7-18(20)14-25/h5-8,10-13H,3-4,9,15H2,1-2H3.
What are the key properties of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile?
2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 375.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 57460073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).