4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile

C19H12N4O — CID 19043024

IUPAC4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile
SMILESN#Cc1ccc(C(O)(c2ccc(C#N)cc2)c2cncnc2)cc1
InChIInChI=1S/C19H12N4O/c20-9-14-1-5-16(6-2-14)19(24,18-11-22-13-23-12-18)17-7-3-15(10-21)4-8-17/h1-8,11-13,24H
InChIKeyXRQVLHULVXUENP-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.50
Rot. Bonds3

About 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile

4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile (PubChem CID 19043024) has the molecular formula C19H12N4O and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile
PubChem CID19043024
Molecular FormulaC19H12N4O
Molecular Weight312.33 g/mol
Exact Mass312.10
IUPAC Name4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile
SMILESN#Cc1ccc(C(O)(c2ccc(C#N)cc2)c2cncnc2)cc1
InChIInChI=1S/C19H12N4O/c20-9-14-1-5-16(6-2-14)19(24,18-11-22-13-23-12-18)17-7-3-15(10-21)4-8-17/h1-8,11-13,24H
InChIKeyXRQVLHULVXUENP-UHFFFAOYSA-N
XLogP2.50
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile (CID 19043024) is 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile is N#Cc1ccc(C(O)(c2ccc(C#N)cc2)c2cncnc2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile?
The InChIKey is XRQVLHULVXUENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O/c20-9-14-1-5-16(6-2-14)19(24,18-11-22-13-23-12-18)17-7-3-15(10-21)4-8-17/h1-8,11-13,24H.
What are the key properties of 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile?
4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile is sourced from PubChem (CID 19043024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).