3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile

C12H10N4O — CID 63205796

IUPAC3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
SMILESCc1cnc(=O)n(Cc2cccnc2C#N)c1
InChIInChI=1S/C12H10N4O/c1-9-6-15-12(17)16(7-9)8-10-3-2-4-14-11(10)5-13/h2-4,6-7H,8H2,1H3
InChIKeyJYSOBQXYDGZEIO-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.87
Rot. Bonds2

About 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile

3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 63205796) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID63205796
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
SMILESCc1cnc(=O)n(Cc2cccnc2C#N)c1
InChIInChI=1S/C12H10N4O/c1-9-6-15-12(17)16(7-9)8-10-3-2-4-14-11(10)5-13/h2-4,6-7H,8H2,1H3
InChIKeyJYSOBQXYDGZEIO-UHFFFAOYSA-N
XLogP0.87
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile (CID 63205796) is 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile is Cc1cnc(=O)n(Cc2cccnc2C#N)c1.
What is the InChIKey of 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is JYSOBQXYDGZEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c1-9-6-15-12(17)16(7-9)8-10-3-2-4-14-11(10)5-13/h2-4,6-7H,8H2,1H3.
What are the key properties of 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 226.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63205796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).