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

C10H15BrN2O2S — CID 106480541

IUPAC5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C10H15BrN2O2S/c1-14-5-3-4-8-12-7(6-15-2)9(11)10(16)13-8/h3-6H2,1-2H3,(H,12,13,16)
InChIKeyMXUQHXWCGKTFLU-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.63
Rot. Bonds6

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

5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione (PubChem CID 106480541) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
PubChem CID106480541
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C10H15BrN2O2S/c1-14-5-3-4-8-12-7(6-15-2)9(11)10(16)13-8/h3-6H2,1-2H3,(H,12,13,16)
InChIKeyMXUQHXWCGKTFLU-UHFFFAOYSA-N
XLogP2.63
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxypropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione (CID 106480541) is 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione is COCCCc1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione?
The InChIKey is MXUQHXWCGKTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-14-5-3-4-8-12-7(6-15-2)9(11)10(16)13-8/h3-6H2,1-2H3,(H,12,13,16).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione has a molecular weight of 307.21 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).