4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile

C12H8ClN3O — CID 114582271

IUPAC4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnc(Cl)cc2=O)cc1
InChIInChI=1S/C12H8ClN3O/c13-11-5-12(17)16(8-15-11)7-10-3-1-9(6-14)2-4-10/h1-5,8H,7H2
InChIKeyQZJUILIEQWHGNU-UHFFFAOYSA-N
MW245.67 g/mol
LogP1.82
Rot. Bonds2

About 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile

4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 114582271) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID114582271
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnc(Cl)cc2=O)cc1
InChIInChI=1S/C12H8ClN3O/c13-11-5-12(17)16(8-15-11)7-10-3-1-9(6-14)2-4-10/h1-5,8H,7H2
InChIKeyQZJUILIEQWHGNU-UHFFFAOYSA-N
XLogP1.82
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 114582271) is 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cnc(Cl)cc2=O)cc1.
What is the InChIKey of 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is QZJUILIEQWHGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-11-5-12(17)16(8-15-11)7-10-3-1-9(6-14)2-4-10/h1-5,8H,7H2.
What are the key properties of 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 245.67 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114582271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).