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

C8H9ClN4O — CID 114582532

IUPAC4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H9ClN4O/c9-7-6(11)8(14)13(5-12-7)4-2-1-3-10/h5H,1-2,4,11H2
InChIKeyZAYVMPQMRRECGS-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.78
Rot. Bonds3

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

4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 114582532) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID114582532
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H9ClN4O/c9-7-6(11)8(14)13(5-12-7)4-2-1-3-10/h5H,1-2,4,11H2
InChIKeyZAYVMPQMRRECGS-UHFFFAOYSA-N
XLogP0.78
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile (CID 114582532) is 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile is N#CCCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is ZAYVMPQMRRECGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c9-7-6(11)8(14)13(5-12-7)4-2-1-3-10/h5H,1-2,4,11H2.
What are the key properties of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 212.64 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 114582532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).