5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione

C14H19BrN2OS — CID 106482228

IUPAC5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESS=c1nc(CC2CCOC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C14H19BrN2OS/c15-12-13(10-3-1-2-4-10)16-11(17-14(12)19)7-9-5-6-18-8-9/h9-10H,1-8H2,(H,16,17,19)
InChIKeyBEJXINPDOXBARY-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.14
Rot. Bonds3

About 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106482228) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106482228
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESS=c1nc(CC2CCOC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C14H19BrN2OS/c15-12-13(10-3-1-2-4-10)16-11(17-14(12)19)7-9-5-6-18-8-9/h9-10H,1-8H2,(H,16,17,19)
InChIKeyBEJXINPDOXBARY-UHFFFAOYSA-N
XLogP4.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione (CID 106482228) is 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione is S=c1nc(CC2CCOC2)[nH]c(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is BEJXINPDOXBARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-12-13(10-3-1-2-4-10)16-11(17-14(12)19)7-9-5-6-18-8-9/h9-10H,1-8H2,(H,16,17,19).
What are the key properties of 5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 343.29 g/mol, XLogP of 4.14, 3 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-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).