4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile

C8H7Cl2N3O — CID 114582960

IUPAC4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H7Cl2N3O/c9-6-7(10)12-5-13(8(6)14)4-2-1-3-11/h5H,1-2,4H2
InChIKeyQXWRSJJGLQFFSX-UHFFFAOYSA-N
MW232.07 g/mol
LogP1.85
Rot. Bonds3

About 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile

4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 114582960) has the molecular formula C8H7Cl2N3O and a molecular weight of 232.07 g/mol. Its IUPAC name is 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID114582960
Molecular FormulaC8H7Cl2N3O
Molecular Weight232.07 g/mol
Exact Mass231.00
IUPAC Name4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H7Cl2N3O/c9-6-7(10)12-5-13(8(6)14)4-2-1-3-11/h5H,1-2,4H2
InChIKeyQXWRSJJGLQFFSX-UHFFFAOYSA-N
XLogP1.85
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 51.85
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

5,6-Dichloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583013
5,6-Dichloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114583250
5-(4-Chloro-6-oxopyrimidin-1-yl)pentanenitrile
CID 114582048
4-(4-Chloro-6-oxopyrimidin-1-yl)butanenitrile
CID 114582091
2-(4,5-Dichloro-6-oxopyrimidin-1-yl)acetonitrile
CID 114582897
5,6-Dichloro-3-pentylpyrimidin-4-one
CID 114582900
5-(4,5-Dichloro-6-oxopyrimidin-1-yl)pentanenitrile
CID 114582917
4-(4,5-Dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
CID 114583048
2-(4,5-Dichloro-6-oxopyrimidin-1-yl)propanenitrile
CID 114583067
2-(4,5-Dichloro-6-oxopyrimidin-1-yl)butanenitrile
CID 114583081
5-(4,5-Dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 114583088
2-[1-[(4,5-Dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 114583091

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile (CID 114582960) is 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile is N#CCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is QXWRSJJGLQFFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N3O/c9-6-7(10)12-5-13(8(6)14)4-2-1-3-11/h5H,1-2,4H2.
What are the key properties of 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 232.07 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 114582960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).