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

C9H10ClN3O — CID 114581665

IUPAC4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCc1nc(Cl)cc(=O)n1CCCC#N
InChIInChI=1S/C9H10ClN3O/c1-7-12-8(10)6-9(14)13(7)5-3-2-4-11/h6H,2-3,5H2,1H3
InChIKeyABPBDXCSVBVKKW-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.51
Rot. Bonds3

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

4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 114581665) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID114581665
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCc1nc(Cl)cc(=O)n1CCCC#N
InChIInChI=1S/C9H10ClN3O/c1-7-12-8(10)6-9(14)13(7)5-3-2-4-11/h6H,2-3,5H2,1H3
InChIKeyABPBDXCSVBVKKW-UHFFFAOYSA-N
XLogP1.51
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (CID 114581665) is 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is Cc1nc(Cl)cc(=O)n1CCCC#N.
What is the InChIKey of 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is ABPBDXCSVBVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-7-12-8(10)6-9(14)13(7)5-3-2-4-11/h6H,2-3,5H2,1H3.
What are the key properties of 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 211.65 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 114581665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).