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

C12H20BrN3S — CID 106481172

IUPAC5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c(Br)c(CC(C)C)[nH]1
InChIInChI=1S/C12H20BrN3S/c1-5-16(6-2)12-14-9(7-8(3)4)10(13)11(17)15-12/h8H,5-7H2,1-4H3,(H,14,15,17)
InChIKeyJQTAPZFKCVVICY-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.95
Rot. Bonds5

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

5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481172) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481172
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c(Br)c(CC(C)C)[nH]1
InChIInChI=1S/C12H20BrN3S/c1-5-16(6-2)12-14-9(7-8(3)4)10(13)11(17)15-12/h8H,5-7H2,1-4H3,(H,14,15,17)
InChIKeyJQTAPZFKCVVICY-UHFFFAOYSA-N
XLogP3.95
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(diethylamino)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476970
6-methyl-5-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106477833
2-(dimethylamino)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477859
2-(diethylamino)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477979
2-(diethylamino)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478229
5-bromo-6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479232
5-bromo-2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479258
5-bromo-2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479381
5-bromo-6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106479529
5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106479640
5-bromo-6-ethyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479735
2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479760

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481172) is 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CCN(CC)c1nc(=S)c(Br)c(CC(C)C)[nH]1.
What is the InChIKey of 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is JQTAPZFKCVVICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-5-16(6-2)12-14-9(7-8(3)4)10(13)11(17)15-12/h8H,5-7H2,1-4H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 318.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).