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

C26H27N3O — CID 57460071

IUPAC2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)c(C2CC2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H27N3O/c1-3-7-24-28-23(4-2)25(20-14-15-20)26(30)29(24)17-18-10-12-19(13-11-18)22-9-6-5-8-21(22)16-27/h5-6,8-13,20H,3-4,7,14-15,17H2,1-2H3
InChIKeyHSWNWXVYBMTGDA-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.22
Rot. Bonds7

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

2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 57460071) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
PubChem CID57460071
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)c(C2CC2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H27N3O/c1-3-7-24-28-23(4-2)25(20-14-15-20)26(30)29(24)17-18-10-12-19(13-11-18)22-9-6-5-8-21(22)16-27/h5-6,8-13,20H,3-4,7,14-15,17H2,1-2H3
InChIKeyHSWNWXVYBMTGDA-UHFFFAOYSA-N
XLogP5.22
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
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2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
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2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
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2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
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2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
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2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
CID 139638304
2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
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2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile (CID 57460071) is 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile is CCCc1nc(CC)c(C2CC2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is HSWNWXVYBMTGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-3-7-24-28-23(4-2)25(20-14-15-20)26(30)29(24)17-18-10-12-19(13-11-18)22-9-6-5-8-21(22)16-27/h5-6,8-13,20H,3-4,7,14-15,17H2,1-2H3.
What are the key properties of 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 397.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).