5,6-dichloro-3-prop-2-ynylpyrimidin-4-one

C7H4Cl2N2O — CID 114583014

IUPAC5,6-dichloro-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H4Cl2N2O/c1-2-3-11-4-10-6(9)5(8)7(11)12/h1,4H,3H2
InChIKeyZYAIYEYYIKAORS-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.18
Rot. Bonds1

About 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one

5,6-dichloro-3-prop-2-ynylpyrimidin-4-one (PubChem CID 114583014) has the molecular formula C7H4Cl2N2O and a molecular weight of 203.03 g/mol. Its IUPAC name is 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-prop-2-ynylpyrimidin-4-one
PubChem CID114583014
Molecular FormulaC7H4Cl2N2O
Molecular Weight203.03 g/mol
Exact Mass201.97
IUPAC Name5,6-dichloro-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H4Cl2N2O/c1-2-3-11-4-10-6(9)5(8)7(11)12/h1,4H,3H2
InChIKeyZYAIYEYYIKAORS-UHFFFAOYSA-N
XLogP1.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.18
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-prop-2-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-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one (CID 114583014) is 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one is C#CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is ZYAIYEYYIKAORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2O/c1-2-3-11-4-10-6(9)5(8)7(11)12/h1,4H,3H2.
What are the key properties of 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one?
5,6-dichloro-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 203.03 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 114583014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).