5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one

C14H23BrN2OS — CID 105344641

IUPAC5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCCCCCCS
InChIInChI=1S/C14H23BrN2OS/c1-12-16-11-13(15)14(18)17(12)9-7-5-3-2-4-6-8-10-19/h11,19H,2-10H2,1H3
InChIKeyKENXURMCTXRAQG-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.97
Rot. Bonds9

About 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one

5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one (PubChem CID 105344641) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one
PubChem CID105344641
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCCCCCCS
InChIInChI=1S/C14H23BrN2OS/c1-12-16-11-13(15)14(18)17(12)9-7-5-3-2-4-6-8-10-19/h11,19H,2-10H2,1H3
InChIKeyKENXURMCTXRAQG-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-bromo-2-methyl-3-(9-sulfanylnonyl)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-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one (CID 105344641) is 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCCCCCCCCS.
What is the InChIKey of 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one?
The InChIKey is KENXURMCTXRAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-12-16-11-13(15)14(18)17(12)9-7-5-3-2-4-6-8-10-19/h11,19H,2-10H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one has a molecular weight of 347.32 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one is sourced from PubChem (CID 105344641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).