5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile

C18H13N3O2 — CID 164626053

IUPAC5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1cc(-c2nccc(=O)[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C18H13N3O2/c19-11-15-10-14(18-20-9-8-17(22)21-18)6-7-16(15)23-12-13-4-2-1-3-5-13/h1-10H,12H2,(H,20,21,22)
InChIKeyWWKUBQRZGLBZIU-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.89
Rot. Bonds4

About 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile

5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile (PubChem CID 164626053) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile
PubChem CID164626053
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1cc(-c2nccc(=O)[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C18H13N3O2/c19-11-15-10-14(18-20-9-8-17(22)21-18)6-7-16(15)23-12-13-4-2-1-3-5-13/h1-10H,12H2,(H,20,21,22)
InChIKeyWWKUBQRZGLBZIU-UHFFFAOYSA-N
XLogP2.89
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile (CID 164626053) is 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile is N#Cc1cc(-c2nccc(=O)[nH]2)ccc1OCc1ccccc1.
What is the InChIKey of 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile?
The InChIKey is WWKUBQRZGLBZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-11-15-10-14(18-20-9-8-17(22)21-18)6-7-16(15)23-12-13-4-2-1-3-5-13/h1-10H,12H2,(H,20,21,22).
What are the key properties of 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile?
5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile has a molecular weight of 303.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 164626053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).