2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

C30H28FN3O2 — CID 57460605

IUPAC2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ccc(OC)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H28FN3O2/c1-4-5-10-28-26(17-21-11-13-22(14-12-21)25-9-7-6-8-23(25)19-32)30(35)34(20(2)33-28)24-15-16-29(36-3)27(31)18-24/h6-9,11-16,18H,4-5,10,17H2,1-3H3
InChIKeyKNCZBDGDSLMMEJ-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.16
Rot. Bonds8

About 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460605) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460605
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Name2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ccc(OC)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H28FN3O2/c1-4-5-10-28-26(17-21-11-13-22(14-12-21)25-9-7-6-8-23(25)19-32)30(35)34(20(2)33-28)24-15-16-29(36-3)27(31)18-24/h6-9,11-16,18H,4-5,10,17H2,1-3H3
InChIKeyKNCZBDGDSLMMEJ-UHFFFAOYSA-N
XLogP6.16
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
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-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
5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175263099
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
CID 143886724
2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460478

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460605) is 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(-c2ccc(OC)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is KNCZBDGDSLMMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2/c1-4-5-10-28-26(17-21-11-13-22(14-12-21)25-9-7-6-8-23(25)19-32)30(35)34(20(2)33-28)24-15-16-29(36-3)27(31)18-24/h6-9,11-16,18H,4-5,10,17H2,1-3H3.
What are the key properties of 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 481.57 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).