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

C30H29N3O2 — CID 57460510

IUPAC2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2cccc(OC)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H29N3O2/c1-4-5-13-29-28(30(34)33(21(2)32-29)25-10-8-11-26(19-25)35-3)18-22-14-16-23(17-15-22)27-12-7-6-9-24(27)20-31/h6-12,14-17,19H,4-5,13,18H2,1-3H3
InChIKeyRSDFVGGMLOMPEO-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.02
Rot. Bonds8

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

2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460510) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460510
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2cccc(OC)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H29N3O2/c1-4-5-13-29-28(30(34)33(21(2)32-29)25-10-8-11-26(19-25)35-3)18-22-14-16-23(17-15-22)27-12-7-6-9-24(27)20-31/h6-12,14-17,19H,4-5,13,18H2,1-3H3
InChIKeyRSDFVGGMLOMPEO-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460510) is 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(-c2cccc(OC)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is RSDFVGGMLOMPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-4-5-13-29-28(30(34)33(21(2)32-29)25-10-8-11-26(19-25)35-3)18-22-14-16-23(17-15-22)27-12-7-6-9-24(27)20-31/h6-12,14-17,19H,4-5,13,18H2,1-3H3.
What are the key properties of 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile 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 2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).