2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile

C32H35N3O — CID 70953168

IUPAC2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile
SMILESCCCCc1nc(C)n(Cc2ccc(C)cc2)c(=O)c1CC1=CC(C)C(c2ccccc2C#N)C=C1
InChIInChI=1S/C32H35N3O/c1-5-6-11-31-30(32(36)35(24(4)34-31)21-25-14-12-22(2)13-15-25)19-26-16-17-28(23(3)18-26)29-10-8-7-9-27(29)20-33/h7-10,12-18,23,28H,5-6,11,19,21H2,1-4H3
InChIKeyJNOVIUVUJAHWFU-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.58
Rot. Bonds8

About 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile

2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile (PubChem CID 70953168) has the molecular formula C32H35N3O and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile
PubChem CID70953168
Molecular FormulaC32H35N3O
Molecular Weight477.65 g/mol
Exact Mass477.28
IUPAC Name2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile
SMILESCCCCc1nc(C)n(Cc2ccc(C)cc2)c(=O)c1CC1=CC(C)C(c2ccccc2C#N)C=C1
InChIInChI=1S/C32H35N3O/c1-5-6-11-31-30(32(36)35(24(4)34-31)21-25-14-12-22(2)13-15-25)19-26-16-17-28(23(3)18-26)29-10-8-7-9-27(29)20-33/h7-10,12-18,23,28H,5-6,11,19,21H2,1-4H3
InChIKeyJNOVIUVUJAHWFU-UHFFFAOYSA-N
XLogP6.58
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 71080073
2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202
2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57480131
2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460137
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175265349
6-butyl-2-methyl-5-[(4-phenylphenyl)methyl]-3-propylpyrimidin-4-one
CID 59785853
5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174587883
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-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile (CID 70953168) is 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile is CCCCc1nc(C)n(Cc2ccc(C)cc2)c(=O)c1CC1=CC(C)C(c2ccccc2C#N)C=C1.
What is the InChIKey of 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile?
The InChIKey is JNOVIUVUJAHWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O/c1-5-6-11-31-30(32(36)35(24(4)34-31)21-25-14-12-22(2)13-15-25)19-26-16-17-28(23(3)18-26)29-10-8-7-9-27(29)20-33/h7-10,12-18,23,28H,5-6,11,19,21H2,1-4H3.
What are the key properties of 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile?
2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile has a molecular weight of 477.65 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-methyl-1-[(4-methylphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]benzonitrile is sourced from PubChem (CID 70953168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).