5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione

C11H17BrN2OS — CID 106480537

IUPAC5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CCC(C)C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN2OS/c1-7(2)4-5-9-13-8(6-15-3)10(12)11(16)14-9/h7H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyCSPDURHMVWAIJG-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.64
Rot. Bonds5

About 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione (PubChem CID 106480537) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
PubChem CID106480537
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CCC(C)C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN2OS/c1-7(2)4-5-9-13-8(6-15-3)10(12)11(16)14-9/h7H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyCSPDURHMVWAIJG-UHFFFAOYSA-N
XLogP3.64
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.64
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-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione (CID 106480537) is 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CCC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The InChIKey is CSPDURHMVWAIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-7(2)4-5-9-13-8(6-15-3)10(12)11(16)14-9/h7H,4-6H2,1-3H3,(H,13,14,16).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione has a molecular weight of 305.24 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).