5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one

C10H13BrN2O — CID 66310931

IUPAC5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one
SMILESC=C(CC)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C10H13BrN2O/c1-4-7(2)6-13-8(3)12-5-9(11)10(13)14/h5H,2,4,6H2,1,3H3
InChIKeyRPHWYKIKGLGZMT-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.28
Rot. Bonds3

About 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one

5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one (PubChem CID 66310931) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one
PubChem CID66310931
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one
SMILESC=C(CC)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C10H13BrN2O/c1-4-7(2)6-13-8(3)12-5-9(11)10(13)14/h5H,2,4,6H2,1,3H3
InChIKeyRPHWYKIKGLGZMT-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one (CID 66310931) is 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one is C=C(CC)Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one?
The InChIKey is RPHWYKIKGLGZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-4-7(2)6-13-8(3)12-5-9(11)10(13)14/h5H,2,4,6H2,1,3H3.
What are the key properties of 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one has a molecular weight of 257.13 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one is sourced from PubChem (CID 66310931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).