5-bromo-3-hept-6-enylpyrimidin-4-one

C11H15BrN2O — CID 107009985

IUPAC5-bromo-3-hept-6-enylpyrimidin-4-one
SMILESC=CCCCCCn1cncc(Br)c1=O
InChIInChI=1S/C11H15BrN2O/c1-2-3-4-5-6-7-14-9-13-8-10(12)11(14)15/h2,8-9H,1,3-7H2
InChIKeyCWRVEKPEPRMACA-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.75
Rot. Bonds6

About 5-bromo-3-hept-6-enylpyrimidin-4-one

5-bromo-3-hept-6-enylpyrimidin-4-one (PubChem CID 107009985) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 5-bromo-3-hept-6-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-hept-6-enylpyrimidin-4-one
PubChem CID107009985
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name5-bromo-3-hept-6-enylpyrimidin-4-one
SMILESC=CCCCCCn1cncc(Br)c1=O
InChIInChI=1S/C11H15BrN2O/c1-2-3-4-5-6-7-14-9-13-8-10(12)11(14)15/h2,8-9H,1,3-7H2
InChIKeyCWRVEKPEPRMACA-UHFFFAOYSA-N
XLogP2.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.75
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

5-Fluoro-3-hex-5-enylpyrimidin-4-one
CID 166235596
5-Bromo-3-hexylpyrimidin-4-one
CID 66308697
5-Bromo-3-but-3-enylpyrimidin-4-one
CID 66308929
5-Bromo-3-heptylpyrimidin-4-one
CID 66309340
5-Bromo-3-pentylpyrimidin-4-one
CID 66309363
5-Bromo-6-methyl-3-pent-4-enylpyrimidin-4-one
CID 66310036
5-Bromo-3-pent-4-enylpyrimidin-4-one
CID 66310204
5-Bromo-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 66310508
5-Bromo-3-(2-methylidenebutyl)pyrimidin-4-one
CID 66311049
5-Bromo-3-hept-6-enyl-6-methylpyrimidin-4-one
CID 107009986
5-Bromo-3-hept-6-enyl-2-methylpyrimidin-4-one
CID 107009987
3-Hept-6-enyl-5-iodopyrimidin-4-one
CID 107009988

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hept-6-enylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-hept-6-enylpyrimidin-4-one (CID 107009985) is 5-bromo-3-hept-6-enylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-hept-6-enylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-hept-6-enylpyrimidin-4-one is C=CCCCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-hept-6-enylpyrimidin-4-one?
The InChIKey is CWRVEKPEPRMACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-2-3-4-5-6-7-14-9-13-8-10(12)11(14)15/h2,8-9H,1,3-7H2.
What are the key properties of 5-bromo-3-hept-6-enylpyrimidin-4-one?
5-bromo-3-hept-6-enylpyrimidin-4-one has a molecular weight of 271.16 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hept-6-enylpyrimidin-4-one is sourced from PubChem (CID 107009985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).