2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile

C29H27N3O2 — CID 67940236

IUPAC2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(OCc2ccccc2)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C29H27N3O2/c1-2-3-13-27-31-28(34-21-23-9-5-4-6-10-23)18-29(33)32(27)20-22-14-16-24(17-15-22)26-12-8-7-11-25(26)19-30/h4-12,14-18H,2-3,13,20-21H2,1H3
InChIKeyICMQCSYTVULURQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.75
Rot. Bonds9

About 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile

2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 67940236) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
PubChem CID67940236
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(OCc2ccccc2)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C29H27N3O2/c1-2-3-13-27-31-28(34-21-23-9-5-4-6-10-23)18-29(33)32(27)20-22-14-16-24(17-15-22)26-12-8-7-11-25(26)19-30/h4-12,14-18H,2-3,13,20-21H2,1H3
InChIKeyICMQCSYTVULURQ-UHFFFAOYSA-N
XLogP5.75
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile (CID 67940236) is 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile is CCCCc1nc(OCc2ccccc2)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is ICMQCSYTVULURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-2-3-13-27-31-28(34-21-23-9-5-4-6-10-23)18-29(33)32(27)20-22-14-16-24(17-15-22)26-12-8-7-11-25(26)19-30/h4-12,14-18H,2-3,13,20-21H2,1H3.
What are the key properties of 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 449.55 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 67940236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).