5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one

C12H19BrN2O2 — CID 66310902

IUPAC5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCOCCC(C)C)c(=O)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-9(2)4-6-17-7-5-15-8-14-10(3)11(13)12(15)16/h8-9H,4-7H2,1-3H3
InChIKeyGJNPHWRSUBAHQO-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.38
Rot. Bonds6

About 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (PubChem CID 66310902) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
PubChem CID66310902
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCOCCC(C)C)c(=O)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-9(2)4-6-17-7-5-15-8-14-10(3)11(13)12(15)16/h8-9H,4-7H2,1-3H3
InChIKeyGJNPHWRSUBAHQO-UHFFFAOYSA-N
XLogP2.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (CID 66310902) is 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is Cc1ncn(CCOCCC(C)C)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The InChIKey is GJNPHWRSUBAHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-9(2)4-6-17-7-5-15-8-14-10(3)11(13)12(15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one has a molecular weight of 303.20 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).