3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile

C14H19N3O — CID 116903397

IUPAC3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile
SMILESCC(C)C(C#N)c1nccc(C2CCOCC2)n1
InChIInChI=1S/C14H19N3O/c1-10(2)12(9-15)14-16-6-3-13(17-14)11-4-7-18-8-5-11/h3,6,10-12H,4-5,7-8H2,1-2H3
InChIKeyNAOVFQZIWJCMFK-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.63
Rot. Bonds3

About 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile

3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile (PubChem CID 116903397) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile
PubChem CID116903397
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile
SMILESCC(C)C(C#N)c1nccc(C2CCOCC2)n1
InChIInChI=1S/C14H19N3O/c1-10(2)12(9-15)14-16-6-3-13(17-14)11-4-7-18-8-5-11/h3,6,10-12H,4-5,7-8H2,1-2H3
InChIKeyNAOVFQZIWJCMFK-UHFFFAOYSA-N
XLogP2.63
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile (CID 116903397) is 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile is CC(C)C(C#N)c1nccc(C2CCOCC2)n1.
What is the InChIKey of 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile?
The InChIKey is NAOVFQZIWJCMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10(2)12(9-15)14-16-6-3-13(17-14)11-4-7-18-8-5-11/h3,6,10-12H,4-5,7-8H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile?
3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile has a molecular weight of 245.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile is sourced from PubChem (CID 116903397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).