5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one

C9H10BrClN2O — CID 114583548

IUPAC5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H10BrClN2O/c1-6(2)3-4-13-5-12-8(11)7(10)9(13)14/h5H,1,3-4H2,2H3
InChIKeySXHYOYPIPUSZSE-UHFFFAOYSA-N
MW277.55 g/mol
LogP2.63
Rot. Bonds3

About 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one

5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one (PubChem CID 114583548) has the molecular formula C9H10BrClN2O and a molecular weight of 277.55 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
PubChem CID114583548
Molecular FormulaC9H10BrClN2O
Molecular Weight277.55 g/mol
Exact Mass275.97
IUPAC Name5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H10BrClN2O/c1-6(2)3-4-13-5-12-8(11)7(10)9(13)14/h5H,1,3-4H2,2H3
InChIKeySXHYOYPIPUSZSE-UHFFFAOYSA-N
XLogP2.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one (CID 114583548) is 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one is C=C(C)CCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The InChIKey is SXHYOYPIPUSZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O/c1-6(2)3-4-13-5-12-8(11)7(10)9(13)14/h5H,1,3-4H2,2H3.
What are the key properties of 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one has a molecular weight of 277.55 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one is sourced from PubChem (CID 114583548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).