5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one

C10H13BrN2O — CID 66310036

IUPAC5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one
SMILESC=CCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C10H13BrN2O/c1-3-4-5-6-13-7-12-8(2)9(11)10(13)14/h3,7H,1,4-6H2,2H3
InChIKeyOWZJCOAVLKKHPY-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.28
Rot. Bonds4

About 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one

5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one (PubChem CID 66310036) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one
PubChem CID66310036
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one
SMILESC=CCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C10H13BrN2O/c1-3-4-5-6-13-7-12-8(2)9(11)10(13)14/h3,7H,1,4-6H2,2H3
InChIKeyOWZJCOAVLKKHPY-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one (CID 66310036) is 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one is C=CCCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one?
The InChIKey is OWZJCOAVLKKHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-3-4-5-6-13-7-12-8(2)9(11)10(13)14/h3,7H,1,4-6H2,2H3.
What are the key properties of 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one?
5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one has a molecular weight of 257.13 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-pent-4-enylpyrimidin-4-one is sourced from PubChem (CID 66310036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).