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

C13H10ClN3O — CID 11550663

IUPAC2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
SMILESCn1cnc(Cl)c(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C13H10ClN3O/c1-17-8-16-12(14)11(13(17)18)6-9-4-2-3-5-10(9)7-15/h2-5,8H,6H2,1H3
InChIKeyOOEZQGKVFZUBRR-UHFFFAOYSA-N
MW259.70 g/mol
LogP1.90
Rot. Bonds2

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

2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile (PubChem CID 11550663) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
PubChem CID11550663
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
SMILESCn1cnc(Cl)c(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C13H10ClN3O/c1-17-8-16-12(14)11(13(17)18)6-9-4-2-3-5-10(9)7-15/h2-5,8H,6H2,1H3
InChIKeyOOEZQGKVFZUBRR-UHFFFAOYSA-N
XLogP1.90
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile (CID 11550663) is 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile is Cn1cnc(Cl)c(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile?
The InChIKey is OOEZQGKVFZUBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-17-8-16-12(14)11(13(17)18)6-9-4-2-3-5-10(9)7-15/h2-5,8H,6H2,1H3.
What are the key properties of 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile?
2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile has a molecular weight of 259.70 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 11550663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).