3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile

C13H11N3O — CID 64536564

IUPAC3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
SMILESN#CC(Cn1cnccc1=O)c1ccccc1
InChIInChI=1S/C13H11N3O/c14-8-12(11-4-2-1-3-5-11)9-16-10-15-7-6-13(16)17/h1-7,10,12H,9H2
InChIKeyPKCCBRHZSHLDQA-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.55
Rot. Bonds3

About 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile

3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile (PubChem CID 64536564) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
PubChem CID64536564
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
SMILESN#CC(Cn1cnccc1=O)c1ccccc1
InChIInChI=1S/C13H11N3O/c14-8-12(11-4-2-1-3-5-11)9-16-10-15-7-6-13(16)17/h1-7,10,12H,9H2
InChIKeyPKCCBRHZSHLDQA-UHFFFAOYSA-N
XLogP1.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile (CID 64536564) is 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile is N#CC(Cn1cnccc1=O)c1ccccc1.
What is the InChIKey of 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
The InChIKey is PKCCBRHZSHLDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-8-12(11-4-2-1-3-5-11)9-16-10-15-7-6-13(16)17/h1-7,10,12H,9H2.
What are the key properties of 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile has a molecular weight of 225.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64536564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).