5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione

C12H19BrN2OS — CID 106479112

IUPAC5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C12H19BrN2OS/c1-5-12(6-2,16-7-3)11-14-8(4)9(13)10(17)15-11/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyZCOCDEXHXGANFU-UHFFFAOYSA-N
MW319.27 g/mol
LogP4.26
Rot. Bonds5

About 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479112) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479112
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C12H19BrN2OS/c1-5-12(6-2,16-7-3)11-14-8(4)9(13)10(17)15-11/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyZCOCDEXHXGANFU-UHFFFAOYSA-N
XLogP4.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 54.26
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-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479112) is 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione is CCOC(CC)(CC)c1nc(=S)c(Br)c(C)[nH]1.
What is the InChIKey of 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZCOCDEXHXGANFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-5-12(6-2,16-7-3)11-14-8(4)9(13)10(17)15-11/h5-7H2,1-4H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 319.27 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).