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

C10H15BrN2OS — CID 106480689

IUPAC5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2OS/c1-6(2)4-8-12-7(5-14-3)9(11)10(15)13-8/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyNTDCKJJUXIKEFF-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.25
Rot. Bonds4

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

5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106480689) has the molecular formula C10H15BrN2OS and a molecular weight of 291.21 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106480689
Molecular FormulaC10H15BrN2OS
Molecular Weight291.21 g/mol
Exact Mass290.01
IUPAC Name5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2OS/c1-6(2)4-8-12-7(5-14-3)9(11)10(15)13-8/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyNTDCKJJUXIKEFF-UHFFFAOYSA-N
XLogP3.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.25
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-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106480689) is 5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is NTDCKJJUXIKEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS/c1-6(2)4-8-12-7(5-14-3)9(11)10(15)13-8/h6H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 291.21 g/mol, XLogP of 3.25, 4 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-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).