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

C12H17N3O — CID 65257694

IUPAC2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile
SMILESCc1cc(=O)n(CCCC(C)(C)C#N)cn1
InChIInChI=1S/C12H17N3O/c1-10-7-11(16)15(9-14-10)6-4-5-12(2,3)8-13/h7,9H,4-6H2,1-3H3
InChIKeyYKCHNJNQAOSFDQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.88
Rot. Bonds4

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

2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 65257694) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID65257694
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile
SMILESCc1cc(=O)n(CCCC(C)(C)C#N)cn1
InChIInChI=1S/C12H17N3O/c1-10-7-11(16)15(9-14-10)6-4-5-12(2,3)8-13/h7,9H,4-6H2,1-3H3
InChIKeyYKCHNJNQAOSFDQ-UHFFFAOYSA-N
XLogP1.88
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile (CID 65257694) is 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile is Cc1cc(=O)n(CCCC(C)(C)C#N)cn1.
What is the InChIKey of 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is YKCHNJNQAOSFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10-7-11(16)15(9-14-10)6-4-5-12(2,3)8-13/h7,9H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile?
2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 65257694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).