2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione

C15H22BrN3S — CID 106482067

IUPAC2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C15H22BrN3S/c16-12-13(11-7-3-4-8-11)17-15(18-14(12)20)19-9-5-1-2-6-10-19/h11H,1-10H2,(H,17,18,20)
InChIKeyMMGLQZCGNNAZGX-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.94
Rot. Bonds2

About 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione

2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106482067) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106482067
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C15H22BrN3S/c16-12-13(11-7-3-4-8-11)17-15(18-14(12)20)19-9-5-1-2-6-10-19/h11H,1-10H2,(H,17,18,20)
InChIKeyMMGLQZCGNNAZGX-UHFFFAOYSA-N
XLogP4.94
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479528
2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479760
2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480024
2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480280
2-(azepan-1-yl)-5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481061
2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481827
5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106482040
5-bromo-6-cyclopentyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106482068
5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106482069
5-bromo-6-cyclopentyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106482162
2-(azepan-1-yl)-5-bromo-6-propyl-1H-pyrimidine-4-thione
CID 113839500
5-bromo-6-cyclopentyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 113839876

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione (CID 106482067) is 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione is S=c1nc(N2CCCCCC2)[nH]c(C2CCCC2)c1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is MMGLQZCGNNAZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c16-12-13(11-7-3-4-8-11)17-15(18-14(12)20)19-9-5-1-2-6-10-19/h11H,1-10H2,(H,17,18,20).
What are the key properties of 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 356.33 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).