5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile

C13H11ClN4 — CID 80952747

IUPAC5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile
SMILESCC(C)c1nc(Cl)cc(-c2cncc(C#N)c2)n1
InChIInChI=1S/C13H11ClN4/c1-8(2)13-17-11(4-12(14)18-13)10-3-9(5-15)6-16-7-10/h3-4,6-8H,1-2H3
InChIKeyMOZGDDUHQVZUNT-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.19
Rot. Bonds2

About 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile

5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile (PubChem CID 80952747) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile
PubChem CID80952747
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile
SMILESCC(C)c1nc(Cl)cc(-c2cncc(C#N)c2)n1
InChIInChI=1S/C13H11ClN4/c1-8(2)13-17-11(4-12(14)18-13)10-3-9(5-15)6-16-7-10/h3-4,6-8H,1-2H3
InChIKeyMOZGDDUHQVZUNT-UHFFFAOYSA-N
XLogP3.19
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile (CID 80952747) is 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile is CC(C)c1nc(Cl)cc(-c2cncc(C#N)c2)n1.
What is the InChIKey of 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile?
The InChIKey is MOZGDDUHQVZUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8(2)13-17-11(4-12(14)18-13)10-3-9(5-15)6-16-7-10/h3-4,6-8H,1-2H3.
What are the key properties of 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile?
5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 80952747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).