5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

C13H19N3O — CID 65257483

IUPAC5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCc1cc(=O)n(CCCC(C)(C)C#N)c(C)n1
InChIInChI=1S/C13H19N3O/c1-10-8-12(17)16(11(2)15-10)7-5-6-13(3,4)9-14/h8H,5-7H2,1-4H3
InChIKeyOTLSFASEFMFNPY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.19
Rot. Bonds4

About 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 65257483) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID65257483
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCc1cc(=O)n(CCCC(C)(C)C#N)c(C)n1
InChIInChI=1S/C13H19N3O/c1-10-8-12(17)16(11(2)15-10)7-5-6-13(3,4)9-14/h8H,5-7H2,1-4H3
InChIKeyOTLSFASEFMFNPY-UHFFFAOYSA-N
XLogP2.19
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 65257483) is 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is Cc1cc(=O)n(CCCC(C)(C)C#N)c(C)n1.
What is the InChIKey of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is OTLSFASEFMFNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-8-12(17)16(11(2)15-10)7-5-6-13(3,4)9-14/h8H,5-7H2,1-4H3.
What are the key properties of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65257483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).