6-chloro-3-prop-2-enylpyrimidin-4-one

C7H7ClN2O — CID 114582030

IUPAC6-chloro-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cnc(Cl)cc1=O
InChIInChI=1S/C7H7ClN2O/c1-2-3-10-5-9-6(8)4-7(10)11/h2,4-5H,1,3H2
InChIKeyIKJIWYZMEMJFSI-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.08
Rot. Bonds2

About 6-chloro-3-prop-2-enylpyrimidin-4-one

6-chloro-3-prop-2-enylpyrimidin-4-one (PubChem CID 114582030) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 6-chloro-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-prop-2-enylpyrimidin-4-one
PubChem CID114582030
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name6-chloro-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cnc(Cl)cc1=O
InChIInChI=1S/C7H7ClN2O/c1-2-3-10-5-9-6(8)4-7(10)11/h2,4-5H,1,3H2
InChIKeyIKJIWYZMEMJFSI-UHFFFAOYSA-N
XLogP1.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-prop-2-enylpyrimidin-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

Related Compounds

6-Chloro-3-methylpyrimidin-4(3H)-one
CID 4366471
6-Chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582055
6-Chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582209
6-Chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582310
6-Chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582396
6-Chloro-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
CID 130526694
2-(1,6-Dihydro-6-oxopyrimidin-1-yl)ethyl chloride
CID 19772555
6-Chloro-3-ethyl-2-methylpyrimidin-4-one
CID 114581811
6-Chloro-3-isopropylpyrimidin-4(3h)-one
CID 114582242
2,6-Dichloro-3-ethyl-4(3h)-pyrimidinone
CID 118483166
6-Chloro-3-cyclopropylpyrimidin-4(3H)-one
CID 119030366

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-prop-2-enylpyrimidin-4-one (CID 114582030) is 6-chloro-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-prop-2-enylpyrimidin-4-one is C=CCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-prop-2-enylpyrimidin-4-one?
The InChIKey is IKJIWYZMEMJFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-2-3-10-5-9-6(8)4-7(10)11/h2,4-5H,1,3H2.
What are the key properties of 6-chloro-3-prop-2-enylpyrimidin-4-one?
6-chloro-3-prop-2-enylpyrimidin-4-one has a molecular weight of 170.60 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 114582030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).