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

C30H29N3O2 — CID 175263099

IUPAC5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(C)n(-c2ccccc2OC)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C30H29N3O2/c1-4-5-13-27-26(30(34)33(21(2)32-27)28-14-9-10-15-29(28)35-3)19-22-16-17-25(24(18-22)20-31)23-11-7-6-8-12-23/h6-12,14-18H,4-5,13,19H2,1-3H3
InChIKeyBOPOYZPPHHVRGT-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.02
Rot. Bonds8

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

5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile (PubChem CID 175263099) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
PubChem CID175263099
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc(C)n(-c2ccccc2OC)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C30H29N3O2/c1-4-5-13-27-26(30(34)33(21(2)32-27)28-14-9-10-15-29(28)35-3)19-22-16-17-25(24(18-22)20-31)23-11-7-6-8-12-23/h6-12,14-18H,4-5,13,19H2,1-3H3
InChIKeyBOPOYZPPHHVRGT-UHFFFAOYSA-N
XLogP6.02
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460605
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174587883
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175265349
5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174602778
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-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-[[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-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
CID 67979300
2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
CID 67979511

Frequently Asked Questions

What is the IUPAC name of 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile (CID 175263099) is 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile is CCCCc1nc(C)n(-c2ccccc2OC)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
The InChIKey is BOPOYZPPHHVRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-4-5-13-27-26(30(34)33(21(2)32-27)28-14-9-10-15-29(28)35-3)19-22-16-17-25(24(18-22)20-31)23-11-7-6-8-12-23/h6-12,14-18H,4-5,13,19H2,1-3H3.
What are the key properties of 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?
5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile has a molecular weight of 463.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 175263099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).