4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile

C9H12N4O — CID 59073489

IUPAC4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCc1nc(N)cc(=O)n1CCCC#N
InChIInChI=1S/C9H12N4O/c1-7-12-8(11)6-9(14)13(7)5-3-2-4-10/h6H,2-3,5,11H2,1H3
InChIKeyZWJFDRIDGDANBJ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.44
Rot. Bonds3

About 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile

4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 59073489) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID59073489
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCc1nc(N)cc(=O)n1CCCC#N
InChIInChI=1S/C9H12N4O/c1-7-12-8(11)6-9(14)13(7)5-3-2-4-10/h6H,2-3,5,11H2,1H3
InChIKeyZWJFDRIDGDANBJ-UHFFFAOYSA-N
XLogP0.44
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (CID 59073489) is 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is Cc1nc(N)cc(=O)n1CCCC#N.
What is the InChIKey of 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is ZWJFDRIDGDANBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-7-12-8(11)6-9(14)13(7)5-3-2-4-10/h6H,2-3,5,11H2,1H3.
What are the key properties of 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 192.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 59073489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).