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

C10H13BrN2OS — CID 106480548

IUPAC5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC2CC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2OS/c1-14-5-7-9(11)10(15)13-8(12-7)4-6-2-3-6/h6H,2-5H2,1H3,(H,12,13,15)
InChIKeyOSNSOURIVDETBS-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.00
Rot. Bonds4

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

5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480548) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480548
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC2CC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2OS/c1-14-5-7-9(11)10(15)13-8(12-7)4-6-2-3-6/h6H,2-5H2,1H3,(H,12,13,15)
InChIKeyOSNSOURIVDETBS-UHFFFAOYSA-N
XLogP3.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.00
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-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480548) is 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CC2CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is OSNSOURIVDETBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-14-5-7-9(11)10(15)13-8(12-7)4-6-2-3-6/h6H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 289.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).