5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione

C12H19BrN2OS — CID 106479334

IUPAC5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C(CCC)OC)nc(=S)c1Br
InChIInChI=1S/C12H19BrN2OS/c1-4-6-8-10(13)12(17)15-11(14-8)9(16-3)7-5-2/h9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyWVABBIQXTDNZRQ-UHFFFAOYSA-N
MW319.27 g/mol
LogP4.34
Rot. Bonds6

About 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479334) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479334
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C(CCC)OC)nc(=S)c1Br
InChIInChI=1S/C12H19BrN2OS/c1-4-6-8-10(13)12(17)15-11(14-8)9(16-3)7-5-2/h9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyWVABBIQXTDNZRQ-UHFFFAOYSA-N
XLogP4.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 54.34
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-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479334) is 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C(CCC)OC)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is WVABBIQXTDNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-4-6-8-10(13)12(17)15-11(14-8)9(16-3)7-5-2/h9H,4-7H2,1-3H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 319.27 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).