2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

C14H12ClN3O — CID 11414643

IUPAC2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1nc(Cl)n(Cc2ccccc2C#N)c(=O)c1C
InChIInChI=1S/C14H12ClN3O/c1-9-10(2)17-14(15)18(13(9)19)8-12-6-4-3-5-11(12)7-16/h3-6H,8H2,1-2H3
InChIKeyIELSUTJFGZVQCJ-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.43
Rot. Bonds2

About 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 11414643) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID11414643
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1nc(Cl)n(Cc2ccccc2C#N)c(=O)c1C
InChIInChI=1S/C14H12ClN3O/c1-9-10(2)17-14(15)18(13(9)19)8-12-6-4-3-5-11(12)7-16/h3-6H,8H2,1-2H3
InChIKeyIELSUTJFGZVQCJ-UHFFFAOYSA-N
XLogP2.43
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 11414643) is 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is Cc1nc(Cl)n(Cc2ccccc2C#N)c(=O)c1C.
What is the InChIKey of 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is IELSUTJFGZVQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-9-10(2)17-14(15)18(13(9)19)8-12-6-4-3-5-11(12)7-16/h3-6H,8H2,1-2H3.
What are the key properties of 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 11414643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).