5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C13H19BrN2OS — CID 106480016

IUPAC5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CC2CCCCO2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2OS/c1-8(2)12-11(14)13(18)16-10(15-12)7-9-5-3-4-6-17-9/h8-9H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyFXTOFSIXTKARPY-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.14
Rot. Bonds3

About 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480016) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480016
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CC2CCCCO2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2OS/c1-8(2)12-11(14)13(18)16-10(15-12)7-9-5-3-4-6-17-9/h8-9H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyFXTOFSIXTKARPY-UHFFFAOYSA-N
XLogP4.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
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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Related Compounds

2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475064
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476074
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476597
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477098
2-(Oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343
6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477899
6-ethyl-5-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478102
2-(Oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478613
5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478994
5-bromo-2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479251

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480016) is 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(CC2CCCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is FXTOFSIXTKARPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-8(2)12-11(14)13(18)16-10(15-12)7-9-5-3-4-6-17-9/h8-9H,3-7H2,1-2H3,(H,15,16,18).
What are the key properties of 5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 331.28 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-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).