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

C13H10BrN3O — CID 66309611

IUPAC2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1ncn(Cc2ccccc2C#N)c(=O)c1Br
InChIInChI=1S/C13H10BrN3O/c1-9-12(14)13(18)17(8-16-9)7-11-5-3-2-4-10(11)6-15/h2-5,8H,7H2,1H3
InChIKeyIHXUCMXVINKRJE-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.23
Rot. Bonds2

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

2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 66309611) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID66309611
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1ncn(Cc2ccccc2C#N)c(=O)c1Br
InChIInChI=1S/C13H10BrN3O/c1-9-12(14)13(18)17(8-16-9)7-11-5-3-2-4-10(11)6-15/h2-5,8H,7H2,1H3
InChIKeyIHXUCMXVINKRJE-UHFFFAOYSA-N
XLogP2.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 66309611) is 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is Cc1ncn(Cc2ccccc2C#N)c(=O)c1Br.
What is the InChIKey of 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is IHXUCMXVINKRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c1-9-12(14)13(18)17(8-16-9)7-11-5-3-2-4-10(11)6-15/h2-5,8H,7H2,1H3.
What are the key properties of 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 304.15 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 66309611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).