5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione

C13H18BrN3OS — CID 106482108

IUPAC5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCOCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C13H18BrN3OS/c14-10-11(9-3-1-2-4-9)15-13(16-12(10)19)17-5-7-18-8-6-17/h9H,1-8H2,(H,15,16,19)
InChIKeyFCYHWDSPBSXJGS-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.40
Rot. Bonds2

About 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione (PubChem CID 106482108) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
PubChem CID106482108
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCOCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C13H18BrN3OS/c14-10-11(9-3-1-2-4-9)15-13(16-12(10)19)17-5-7-18-8-6-17/h9H,1-8H2,(H,15,16,19)
InChIKeyFCYHWDSPBSXJGS-UHFFFAOYSA-N
XLogP3.40
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Morpholin-4-yl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477401
5-bromo-2-morpholin-4-yl-6-propyl-1H-pyrimidine-4-thione
CID 106479306
5-bromo-6-cyclopropyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106480327
5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106481103
5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106482069
5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106482169
5-bromo-6-cyclopentyl-2-(4-ethylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106482196
5-bromo-2-morpholin-4-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 113839604
6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 113839860

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione (CID 106482108) is 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione is S=c1nc(N2CCOCC2)[nH]c(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The InChIKey is FCYHWDSPBSXJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c14-10-11(9-3-1-2-4-9)15-13(16-12(10)19)17-5-7-18-8-6-17/h9H,1-8H2,(H,15,16,19).
What are the key properties of 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione has a molecular weight of 344.28 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).