5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile

C33H30N4O — CID 174587883

IUPAC5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(C)n(Cc2ccc3ccccc3n2)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C33H30N4O/c1-3-4-13-32-30(20-24-15-18-29(27(19-24)21-34)25-10-6-5-7-11-25)33(38)37(23(2)35-32)22-28-17-16-26-12-8-9-14-31(26)36-28/h5-12,14-19H,3-4,13,20,22H2,1-2H3
InChIKeyQXJRUEIIGVWFGA-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.62
Rot. Bonds8

About 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile

5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile (PubChem CID 174587883) has the molecular formula C33H30N4O and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile
PubChem CID174587883
Molecular FormulaC33H30N4O
Molecular Weight498.63 g/mol
Exact Mass498.24
IUPAC Name5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(C)n(Cc2ccc3ccccc3n2)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C33H30N4O/c1-3-4-13-32-30(20-24-15-18-29(27(19-24)21-34)25-10-6-5-7-11-25)33(38)37(23(2)35-32)22-28-17-16-26-12-8-9-14-31(26)36-28/h5-12,14-19H,3-4,13,20,22H2,1-2H3
InChIKeyQXJRUEIIGVWFGA-UHFFFAOYSA-N
XLogP6.62
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174602778
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175265349
2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202
5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175263099
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-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
3-[5-[[4-butyl-2-methyl-6-oxo-1-(pyrazin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136660361
6-butyl-2-methyl-5-[(4-phenylphenyl)methyl]-3-propylpyrimidin-4-one
CID 59785853
2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460760
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
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 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile (CID 174587883) is 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile is CCCCc1nc(C)n(Cc2ccc3ccccc3n2)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The InChIKey is QXJRUEIIGVWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O/c1-3-4-13-32-30(20-24-15-18-29(27(19-24)21-34)25-10-6-5-7-11-25)33(38)37(23(2)35-32)22-28-17-16-26-12-8-9-14-31(26)36-28/h5-12,14-19H,3-4,13,20,22H2,1-2H3.
What are the key properties of 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile has a molecular weight of 498.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 174587883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).