6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione

C13H16N4S — CID 106481311

IUPAC6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cnc(-c2nc(=S)cc(CC(C)C)[nH]2)nc1
InChIInChI=1S/C13H16N4S/c1-8(2)4-10-5-11(18)17-13(16-10)12-14-6-9(3)7-15-12/h5-8H,4H2,1-3H3,(H,16,17,18)
InChIKeyNQKHZBXCFVJVBU-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.10
Rot. Bonds3

About 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione

6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106481311) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione
PubChem CID106481311
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cnc(-c2nc(=S)cc(CC(C)C)[nH]2)nc1
InChIInChI=1S/C13H16N4S/c1-8(2)4-10-5-11(18)17-13(16-10)12-14-6-9(3)7-15-12/h5-8H,4H2,1-3H3,(H,16,17,18)
InChIKeyNQKHZBXCFVJVBU-UHFFFAOYSA-N
XLogP3.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-imidazol-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 136700027
2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481282
2-(1-methylimidazol-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481284
6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106481332
6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776854
6-(2-methylpropyl)-2-thieno[3,2-b]pyridin-6-yl-1H-pyrimidine-4-thione
CID 106481392
2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481393
6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481376
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106481341
2-(4-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481277
6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106476250

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione (CID 106481311) is 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione is Cc1cnc(-c2nc(=S)cc(CC(C)C)[nH]2)nc1.
What is the InChIKey of 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is NQKHZBXCFVJVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-8(2)4-10-5-11(18)17-13(16-10)12-14-6-9(3)7-15-12/h5-8H,4H2,1-3H3,(H,16,17,18).
What are the key properties of 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione?
6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 260.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).