6-chloro-3-pent-4-enylpyrimidin-4-one

C9H11ClN2O — CID 114582188

IUPAC6-chloro-3-pent-4-enylpyrimidin-4-one
SMILESC=CCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-2-3-4-5-12-7-11-8(10)6-9(12)13/h2,6-7H,1,3-5H2
InChIKeyYLODKYJFMWQLQU-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.86
Rot. Bonds4

About 6-chloro-3-pent-4-enylpyrimidin-4-one

6-chloro-3-pent-4-enylpyrimidin-4-one (PubChem CID 114582188) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 6-chloro-3-pent-4-enylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-pent-4-enylpyrimidin-4-one
PubChem CID114582188
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name6-chloro-3-pent-4-enylpyrimidin-4-one
SMILESC=CCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-2-3-4-5-12-7-11-8(10)6-9(12)13/h2,6-7H,1,3-5H2
InChIKeyYLODKYJFMWQLQU-UHFFFAOYSA-N
XLogP1.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
3-But-3-enyl-6-hydroxypyrimidin-4-one
CID 135848470
5-Iodo-3-pent-4-enylpyrimidin-4-one
CID 66308854
6-Chloro-3-hept-6-enyl-2-methylpyrimidin-4-one
CID 107010008
6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
5,6-Dichloro-3-hept-6-enylpyrimidin-4-one
CID 107010011
5-Bromo-6-chloro-3-hept-6-enylpyrimidin-4-one
CID 107010012
6-Chloro-3-hept-6-enyl-5-iodopyrimidin-4-one
CID 107010013
3-Hept-6-enylpyrimidin-4-one
CID 107010236
6-Chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885723
3-(3-Methylbut-3-enyl)pyrimidin-4-one
CID 114447972
3-But-3-enyl-6-chloro-2-methylpyrimidin-4-one
CID 114581714

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-pent-4-enylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-pent-4-enylpyrimidin-4-one (CID 114582188) is 6-chloro-3-pent-4-enylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-pent-4-enylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-pent-4-enylpyrimidin-4-one is C=CCCCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-pent-4-enylpyrimidin-4-one?
The InChIKey is YLODKYJFMWQLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-2-3-4-5-12-7-11-8(10)6-9(12)13/h2,6-7H,1,3-5H2.
What are the key properties of 6-chloro-3-pent-4-enylpyrimidin-4-one?
6-chloro-3-pent-4-enylpyrimidin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-pent-4-enylpyrimidin-4-one is sourced from PubChem (CID 114582188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).