5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile

C9H11ClN4O — CID 114582487

IUPAC5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H11ClN4O/c10-8-7(12)9(15)14(6-13-8)5-3-1-2-4-11/h6H,1-3,5,12H2
InChIKeyOSOIONOABAMCCD-UHFFFAOYSA-N
MW226.67 g/mol
LogP1.17
Rot. Bonds4

About 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile

5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 114582487) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID114582487
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H11ClN4O/c10-8-7(12)9(15)14(6-13-8)5-3-1-2-4-11/h6H,1-3,5,12H2
InChIKeyOSOIONOABAMCCD-UHFFFAOYSA-N
XLogP1.17
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 51.17
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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Related Compounds

5-Amino-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885725
5-Amino-6-chloro-3-decylpyrimidin-4-one
CID 113604298
6-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 113868600
2-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile
CID 114582468
5-Amino-6-chloro-3-pentylpyrimidin-4-one
CID 114582471
5-Amino-6-chloro-3-octylpyrimidin-4-one
CID 114582472
5-Amino-6-chloro-3-cyclohexylpyrimidin-4-one
CID 114582476
5-Amino-6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-one
CID 114582525
4-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile
CID 114582532
5-Amino-6-chloro-3-(2-piperidin-1-ylethyl)pyrimidin-4-one
CID 114582549
5-Amino-6-chloro-3-cyclopentylpyrimidin-4-one
CID 114582559
4-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
CID 114582618

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile (CID 114582487) is 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile is N#CCCCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is OSOIONOABAMCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c10-8-7(12)9(15)14(6-13-8)5-3-1-2-4-11/h6H,1-3,5,12H2.
What are the key properties of 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile?
5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 226.67 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 114582487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).