6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one

C12H17ClN2O — CID 107010008

IUPAC6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one
SMILESC=CCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C12H17ClN2O/c1-3-4-5-6-7-8-15-10(2)14-11(13)9-12(15)16/h3,9H,1,4-8H2,2H3
InChIKeyWHTYRAXZGPOTGZ-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.95
Rot. Bonds6

About 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one

6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one (PubChem CID 107010008) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one
PubChem CID107010008
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one
SMILESC=CCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C12H17ClN2O/c1-3-4-5-6-7-8-15-10(2)14-11(13)9-12(15)16/h3,9H,1,4-8H2,2H3
InChIKeyWHTYRAXZGPOTGZ-UHFFFAOYSA-N
XLogP2.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.95
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

3-Hexyl-2-methylpyrimidin-4-one
CID 141270985
3-Hept-6-enyl-5-iodo-2-methylpyrimidin-4-one
CID 107009990
6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
5,6-Dichloro-3-hept-6-enylpyrimidin-4-one
CID 107010011
6-Chloro-3-hept-6-enyl-5-iodopyrimidin-4-one
CID 107010013
6-Chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
CID 107010014
6-Chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one
CID 107010015
6-Chloro-2-ethyl-3-octylpyrimidin-4-one
CID 113604480
6-Chloro-3-octyl-2-propan-2-ylpyrimidin-4-one
CID 113604590
6-Chloro-3-heptyl-2-propan-2-ylpyrimidin-4-one
CID 113604609
6-Chloro-2-cyclopropyl-3-hept-6-enylpyrimidin-4-one
CID 113904674
6-Chloro-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 114581602

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one (CID 107010008) is 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one is C=CCCCCCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one?
The InChIKey is WHTYRAXZGPOTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-3-4-5-6-7-8-15-10(2)14-11(13)9-12(15)16/h3,9H,1,4-8H2,2H3.
What are the key properties of 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one?
6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one has a molecular weight of 240.73 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hept-6-enyl-2-methylpyrimidin-4-one is sourced from PubChem (CID 107010008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).