6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione

C12H11N5S — CID 2820651

IUPAC6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione
SMILESCc1cc2ncc(-c3ccnc(=S)[nH]3)c(C)n2n1
InChIInChI=1S/C12H11N5S/c1-7-5-11-14-6-9(8(2)17(11)16-7)10-3-4-13-12(18)15-10/h3-6H,1-2H3,(H,13,15,18)
InChIKeyRPLVZPYABAXZBZ-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.47
Rot. Bonds1

About 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione

6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione (PubChem CID 2820651) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione
PubChem CID2820651
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione
SMILESCc1cc2ncc(-c3ccnc(=S)[nH]3)c(C)n2n1
InChIInChI=1S/C12H11N5S/c1-7-5-11-14-6-9(8(2)17(11)16-7)10-3-4-13-12(18)15-10/h3-6H,1-2H3,(H,13,15,18)
InChIKeyRPLVZPYABAXZBZ-UHFFFAOYSA-N
XLogP2.47
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione
CID 106513682
6-(2-methylphenyl)-1H-pyrimidine-2-thione
CID 106514471
6-(2-fluoro-5-methylphenyl)-1H-pyrimidine-2-thione
CID 106514186
6-tert-butyl-2,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 59253392
6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione
CID 116900637
6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione
CID 116900596
6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione
CID 116900654
(1S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanol
CID 78930822
3-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 2743009
7-methoxy-2-methylpyrazolo[1,5-a]pyrimidine
CID 133056357
6-(2,4-dichlorophenyl)-1H-pyrimidine-2-thione
CID 4773626
6-(2-methylimidazo[1,2-a]pyridin-3-yl)-1H-pyrimidine-2-thione
CID 2745456

Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione (CID 2820651) is 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione is Cc1cc2ncc(-c3ccnc(=S)[nH]3)c(C)n2n1.
What is the InChIKey of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione?
The InChIKey is RPLVZPYABAXZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-7-5-11-14-6-9(8(2)17(11)16-7)10-3-4-13-12(18)15-10/h3-6H,1-2H3,(H,13,15,18).
What are the key properties of 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione?
6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione has a molecular weight of 257.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 2820651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).