6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one

C14H21ClN2O — CID 107010015

IUPAC6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one
SMILESC=CCCCCCn1c(C(C)C)nc(Cl)cc1=O
InChIInChI=1S/C14H21ClN2O/c1-4-5-6-7-8-9-17-13(18)10-12(15)16-14(17)11(2)3/h4,10-11H,1,5-9H2,2-3H3
InChIKeyRHBADUUBISRCNI-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.77
Rot. Bonds7

About 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one

6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one (PubChem CID 107010015) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one
PubChem CID107010015
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one
SMILESC=CCCCCCn1c(C(C)C)nc(Cl)cc1=O
InChIInChI=1S/C14H21ClN2O/c1-4-5-6-7-8-9-17-13(18)10-12(15)16-14(17)11(2)3/h4,10-11H,1,5-9H2,2-3H3
InChIKeyRHBADUUBISRCNI-UHFFFAOYSA-N
XLogP3.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.77
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

CID 163955972
CID 163955972
6-Chloro-3-hept-6-enyl-2-methylpyrimidin-4-one
CID 107010008
6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
6-Chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
CID 107010014
6-Chloro-2-ethyl-3-octylpyrimidin-4-one
CID 113604480
6-Chloro-2-ethyl-3-(2-ethylhexyl)pyrimidin-4-one
CID 113604509
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-3-(2,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114201135
6-Chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114210085
6-Chloro-2-methyl-3-octylpyrimidin-4-one
CID 114581605

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one (CID 107010015) is 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one is C=CCCCCCn1c(C(C)C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one?
The InChIKey is RHBADUUBISRCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-4-5-6-7-8-9-17-13(18)10-12(15)16-14(17)11(2)3/h4,10-11H,1,5-9H2,2-3H3.
What are the key properties of 6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one has a molecular weight of 268.79 g/mol, XLogP of 3.77, 7 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-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 107010015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).