5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione

C10H13BrN2OS — CID 106479042

IUPAC5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(Br)c(C)[nH]1)C1CC1
InChIInChI=1S/C10H13BrN2OS/c1-5-7(11)10(15)13-9(12-5)8(14-2)6-3-4-6/h6,8H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyUWXWBAYPHCWWKH-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.31
Rot. Bonds3

About 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479042) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479042
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(Br)c(C)[nH]1)C1CC1
InChIInChI=1S/C10H13BrN2OS/c1-5-7(11)10(15)13-9(12-5)8(14-2)6-3-4-6/h6,8H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyUWXWBAYPHCWWKH-UHFFFAOYSA-N
XLogP3.31
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475619
2-[cyclopropyl(ethoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475690
2-[cyclopropyl(methoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476642
2-(1-methoxybutyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476680
2-[cyclopropyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476714
2-[cyclopropyl(methoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476884
2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477894
2-[cyclopropyl(methoxy)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478143
5-bromo-2-(1-ethoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479066
5-bromo-2-(1-ethoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479077
5-bromo-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479080
5-bromo-2-(1-methoxycyclobutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479113

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106479042) is 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione is COC(c1nc(=S)c(Br)c(C)[nH]1)C1CC1.
What is the InChIKey of 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is UWXWBAYPHCWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-5-7(11)10(15)13-9(12-5)8(14-2)6-3-4-6/h6,8H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 289.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).