5,6-dichloro-3-pent-3-ynylpyrimidin-4-one

C9H8Cl2N2O — CID 114583206

IUPAC5,6-dichloro-3-pent-3-ynylpyrimidin-4-one
SMILESCC#CCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H8Cl2N2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,4-5H2,1H3
InChIKeyXHFLIIXAKGOXRC-UHFFFAOYSA-N
MW231.08 g/mol
LogP1.96
Rot. Bonds2

About 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one

5,6-dichloro-3-pent-3-ynylpyrimidin-4-one (PubChem CID 114583206) has the molecular formula C9H8Cl2N2O and a molecular weight of 231.08 g/mol. Its IUPAC name is 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-pent-3-ynylpyrimidin-4-one
PubChem CID114583206
Molecular FormulaC9H8Cl2N2O
Molecular Weight231.08 g/mol
Exact Mass230.00
IUPAC Name5,6-dichloro-3-pent-3-ynylpyrimidin-4-one
SMILESCC#CCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H8Cl2N2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,4-5H2,1H3
InChIKeyXHFLIIXAKGOXRC-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one (CID 114583206) is 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one is CC#CCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one?
The InChIKey is XHFLIIXAKGOXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,4-5H2,1H3.
What are the key properties of 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one?
5,6-dichloro-3-pent-3-ynylpyrimidin-4-one has a molecular weight of 231.08 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-pent-3-ynylpyrimidin-4-one is sourced from PubChem (CID 114583206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).