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

C14H20BrN3S — CID 106482069

IUPAC5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C14H20BrN3S/c15-11-12(10-6-2-3-7-10)16-14(17-13(11)19)18-8-4-1-5-9-18/h10H,1-9H2,(H,16,17,19)
InChIKeyAYOBPNBCYRRVOD-UHFFFAOYSA-N
MW342.31 g/mol
LogP4.55
Rot. Bonds2

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

5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione (PubChem CID 106482069) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
PubChem CID106482069
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C14H20BrN3S/c15-11-12(10-6-2-3-7-10)16-14(17-13(11)19)18-8-4-1-5-9-18/h10H,1-9H2,(H,16,17,19)
InChIKeyAYOBPNBCYRRVOD-UHFFFAOYSA-N
XLogP4.55
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.55
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

5-bromo-6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106479762
5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480026
5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481031
2-(azepan-1-yl)-5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481061
6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106481829
5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106482040
2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482067
5-bromo-6-cyclopentyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106482068
5-bromo-6-cyclopentyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106482108
5-bromo-6-cyclopentyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106482162
5-bromo-2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione
CID 113839501
5-bromo-6-cyclopropyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 113839631

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione (CID 106482069) is 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione is S=c1nc(N2CCCCC2)[nH]c(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione?
The InChIKey is AYOBPNBCYRRVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c15-11-12(10-6-2-3-7-10)16-14(17-13(11)19)18-8-4-1-5-9-18/h10H,1-9H2,(H,16,17,19).
What are the key properties of 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione has a molecular weight of 342.31 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).