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

C12H17BrN2O2S — CID 106479149

IUPAC5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCOCC1
InChIInChI=1S/C12H17BrN2O2S/c1-3-17-12(4-6-16-7-5-12)11-14-8(2)9(13)10(18)15-11/h3-7H2,1-2H3,(H,14,15,18)
InChIKeyOGYHPIQWNLCGQC-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.25
Rot. Bonds3

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

5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479149) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479149
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCOCC1
InChIInChI=1S/C12H17BrN2O2S/c1-3-17-12(4-6-16-7-5-12)11-14-8(2)9(13)10(18)15-11/h3-7H2,1-2H3,(H,14,15,18)
InChIKeyOGYHPIQWNLCGQC-UHFFFAOYSA-N
XLogP3.25
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.25
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-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475618
2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475720
2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476640
2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476743
5-ethyl-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106476882
2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476993
6-(methoxymethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione
CID 106477641
2-(4-ethoxyoxan-4-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477747
2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477892
2-(4-ethoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478003
6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione
CID 106478141
2-(4-ethoxyoxan-4-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478253

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479149) is 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCOCC1.
What is the InChIKey of 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is OGYHPIQWNLCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-3-17-12(4-6-16-7-5-12)11-14-8(2)9(13)10(18)15-11/h3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 333.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).