2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

C30H28FN3O2 — CID 57460376

IUPAC2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(-c2ccc(OCCF)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H28FN3O2/c1-3-6-29-28(19-22-9-11-23(12-10-22)27-8-5-4-7-24(27)20-32)30(35)34(21(2)33-29)25-13-15-26(16-14-25)36-18-17-31/h4-5,7-16H,3,6,17-19H2,1-2H3
InChIKeyDOASCSMQZNGUGO-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.97
Rot. Bonds9

About 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460376) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460376
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Name2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(-c2ccc(OCCF)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H28FN3O2/c1-3-6-29-28(19-22-9-11-23(12-10-22)27-8-5-4-7-24(27)20-32)30(35)34(21(2)33-29)25-13-15-26(16-14-25)36-18-17-31/h4-5,7-16H,3,6,17-19H2,1-2H3
InChIKeyDOASCSMQZNGUGO-UHFFFAOYSA-N
XLogP5.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460478
2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 90698922
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
CID 173484646
CID 173484646
CID 88997482
CID 88997482
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
2-[4-[[2-(fluoromethyl)-1-[4-(4-hydroxycyclohexyl)oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70891792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460376) is 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(C)n(-c2ccc(OCCF)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is DOASCSMQZNGUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2/c1-3-6-29-28(19-22-9-11-23(12-10-22)27-8-5-4-7-24(27)20-32)30(35)34(21(2)33-29)25-13-15-26(16-14-25)36-18-17-31/h4-5,7-16H,3,6,17-19H2,1-2H3.
What are the key properties of 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 481.57 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).