5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile

C32H31N3O2 — CID 175265349

IUPAC5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(C)n(Cc2cccc(C(C)=O)c2)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C32H31N3O2/c1-4-5-14-31-30(19-24-15-16-29(28(17-24)20-33)26-11-7-6-8-12-26)32(37)35(23(3)34-31)21-25-10-9-13-27(18-25)22(2)36/h6-13,15-18H,4-5,14,19,21H2,1-3H3
InChIKeyBSRJUQABPUQCKU-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.27
Rot. Bonds9

About 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile

5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile (PubChem CID 175265349) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
PubChem CID175265349
Molecular FormulaC32H31N3O2
Molecular Weight489.62 g/mol
Exact Mass489.24
IUPAC Name5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(C)n(Cc2cccc(C(C)=O)c2)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C32H31N3O2/c1-4-5-14-31-30(19-24-15-16-29(28(17-24)20-33)26-11-7-6-8-12-26)32(37)35(23(3)34-31)21-25-10-9-13-27(18-25)22(2)36/h6-13,15-18H,4-5,14,19,21H2,1-3H3
InChIKeyBSRJUQABPUQCKU-UHFFFAOYSA-N
XLogP6.27
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174587883
5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174602778
5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175263099
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-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521
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-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57480131
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
6-butyl-2-methyl-5-[(4-phenylphenyl)methyl]-3-propylpyrimidin-4-one
CID 59785853
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile (CID 175265349) is 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile is CCCCc1nc(C)n(Cc2cccc(C(C)=O)c2)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The InChIKey is BSRJUQABPUQCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2/c1-4-5-14-31-30(19-24-15-16-29(28(17-24)20-33)26-11-7-6-8-12-26)32(37)35(23(3)34-31)21-25-10-9-13-27(18-25)22(2)36/h6-13,15-18H,4-5,14,19,21H2,1-3H3.
What are the key properties of 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile has a molecular weight of 489.62 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 175265349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).