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

C10H13BrN2OS — CID 106479133

IUPAC5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCOCC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2OS/c1-6-8(11)10(15)13-9(12-6)7-2-4-14-5-3-7/h7H,2-5H2,1H3,(H,12,13,15)
InChIKeyAYIFHCRHYDCURY-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.10
Rot. Bonds1

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

5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106479133) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
PubChem CID106479133
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCOCC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2OS/c1-6-8(11)10(15)13-9(12-6)7-2-4-14-5-3-7/h7H,2-5H2,1H3,(H,12,13,15)
InChIKeyAYIFHCRHYDCURY-UHFFFAOYSA-N
XLogP3.10
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.10
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

6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106475705
5,6-dimethyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476727
5-ethyl-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476977
6-methyl-2-(oxan-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477987
6-ethyl-5-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106478235
5-bromo-2-(3-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479013
5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479040
5-bromo-6-methyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106479134
5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479149
5-bromo-6-methyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106479168
5-bromo-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106479227
5-bromo-2-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479390

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione (CID 106479133) is 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCOCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is AYIFHCRHYDCURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-6-8(11)10(15)13-9(12-6)7-2-4-14-5-3-7/h7H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 289.20 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).