5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione

C11H15BrN2OS — CID 106478995

IUPAC5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCCC1
InChIInChI=1S/C11H15BrN2OS/c1-7-8(12)9(16)14-10(13-7)11(15-2)5-3-4-6-11/h3-6H2,1-2H3,(H,13,14,16)
InChIKeyUXJQSPNDSWHWPF-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.63
Rot. Bonds2

About 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106478995) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106478995
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCCC1
InChIInChI=1S/C11H15BrN2OS/c1-7-8(12)9(16)14-10(13-7)11(15-2)5-3-4-6-11/h3-6H2,1-2H3,(H,13,14,16)
InChIKeyUXJQSPNDSWHWPF-UHFFFAOYSA-N
XLogP3.63
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione 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-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione (CID 106478995) is 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione is COC1(c2nc(=S)c(Br)c(C)[nH]2)CCCC1.
What is the InChIKey of 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is UXJQSPNDSWHWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-7-8(12)9(16)14-10(13-7)11(15-2)5-3-4-6-11/h3-6H2,1-2H3,(H,13,14,16).
What are the key properties of 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 303.23 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).