4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile

C14H13ClN4O — CID 114585024

IUPAC4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC(C)c1nc(Cl)cc(=O)n1Cc1ccnc(C#N)c1
InChIInChI=1S/C14H13ClN4O/c1-9(2)14-18-12(15)6-13(20)19(14)8-10-3-4-17-11(5-10)7-16/h3-6,9H,8H2,1-2H3
InChIKeyOWIHWRUGLWGWKG-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.34
Rot. Bonds3

About 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile

4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 114585024) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID114585024
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC(C)c1nc(Cl)cc(=O)n1Cc1ccnc(C#N)c1
InChIInChI=1S/C14H13ClN4O/c1-9(2)14-18-12(15)6-13(20)19(14)8-10-3-4-17-11(5-10)7-16/h3-6,9H,8H2,1-2H3
InChIKeyOWIHWRUGLWGWKG-UHFFFAOYSA-N
XLogP2.34
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile (CID 114585024) is 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile is CC(C)c1nc(Cl)cc(=O)n1Cc1ccnc(C#N)c1.
What is the InChIKey of 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is OWIHWRUGLWGWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-9(2)14-18-12(15)6-13(20)19(14)8-10-3-4-17-11(5-10)7-16/h3-6,9H,8H2,1-2H3.
What are the key properties of 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 288.74 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 114585024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).