2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile

C27H23N3O — CID 57460478

IUPAC2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C27H23N3O/c1-3-26-25(27(31)30(19(2)29-26)23-10-5-4-6-11-23)17-20-13-15-21(16-14-20)24-12-8-7-9-22(24)18-28/h4-16H,3,17H2,1-2H3
InChIKeyDDJVVPSATCFHBQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.23
Rot. Bonds5

About 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile

2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile (PubChem CID 57460478) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
PubChem CID57460478
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C27H23N3O/c1-3-26-25(27(31)30(19(2)29-26)23-10-5-4-6-11-23)17-20-13-15-21(16-14-20)24-12-8-7-9-22(24)18-28/h4-16H,3,17H2,1-2H3
InChIKeyDDJVVPSATCFHBQ-UHFFFAOYSA-N
XLogP5.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706113
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460605

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile (CID 57460478) is 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile is CCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is DDJVVPSATCFHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O/c1-3-26-25(27(31)30(19(2)29-26)23-10-5-4-6-11-23)17-20-13-15-21(16-14-20)24-12-8-7-9-22(24)18-28/h4-16H,3,17H2,1-2H3.
What are the key properties of 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 405.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).