4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile

C9H10IN3O — CID 66342248

IUPAC4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCc1ncc(I)c(=O)n1CCCC#N
InChIInChI=1S/C9H10IN3O/c1-7-12-6-8(10)9(14)13(7)5-3-2-4-11/h6H,2-3,5H2,1H3
InChIKeyCQAQLWQDJQMPNJ-UHFFFAOYSA-N
MW303.10 g/mol
LogP1.46
Rot. Bonds3

About 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile

4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 66342248) has the molecular formula C9H10IN3O and a molecular weight of 303.10 g/mol. Its IUPAC name is 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID66342248
Molecular FormulaC9H10IN3O
Molecular Weight303.10 g/mol
Exact Mass302.99
IUPAC Name4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCc1ncc(I)c(=O)n1CCCC#N
InChIInChI=1S/C9H10IN3O/c1-7-12-6-8(10)9(14)13(7)5-3-2-4-11/h6H,2-3,5H2,1H3
InChIKeyCQAQLWQDJQMPNJ-UHFFFAOYSA-N
XLogP1.46
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (CID 66342248) is 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is Cc1ncc(I)c(=O)n1CCCC#N.
What is the InChIKey of 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is CQAQLWQDJQMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN3O/c1-7-12-6-8(10)9(14)13(7)5-3-2-4-11/h6H,2-3,5H2,1H3.
What are the key properties of 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 303.10 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 66342248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).