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

C8H8ClN3O — CID 114582091

IUPAC4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C8H8ClN3O/c9-7-5-8(13)12(6-11-7)4-2-1-3-10/h5-6H,1-2,4H2
InChIKeySPASAYMTDPDCGO-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.20
Rot. Bonds3

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

4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 114582091) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID114582091
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C8H8ClN3O/c9-7-5-8(13)12(6-11-7)4-2-1-3-10/h5-6H,1-2,4H2
InChIKeySPASAYMTDPDCGO-UHFFFAOYSA-N
XLogP1.20
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.20
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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Related Compounds

6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
6-Chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582396
4-(4-Methyl-6-oxopyrimidin-1-yl)butanenitrile
CID 61225320
5-(6-Oxopyrimidin-1-yl)pentanenitrile
CID 63768499
4-(6-Oxopyrimidin-1-yl)butanenitrile
CID 63769524
6-Chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885723
6-Chloro-3-(2-methylpropyl)pyrimidin-4-one
CID 112547284
5-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)pentanenitrile
CID 114581621
4-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
CID 114581665
4-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
CID 114581751
2-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
CID 114581786
6-Chloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582021

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile (CID 114582091) is 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile is N#CCCCn1cnc(Cl)cc1=O.
What is the InChIKey of 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is SPASAYMTDPDCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c9-7-5-8(13)12(6-11-7)4-2-1-3-10/h5-6H,1-2,4H2.
What are the key properties of 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 197.62 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 114582091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).