4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole

C12H16N6S — CID 86791693

IUPAC4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole
SMILESCc1nccc(N2CCN(Cc3csnn3)CC2)n1
InChIInChI=1S/C12H16N6S/c1-10-13-3-2-12(14-10)18-6-4-17(5-7-18)8-11-9-19-16-15-11/h2-3,9H,4-8H2,1H3
InChIKeyDCOLPAWTUDFGNH-UHFFFAOYSA-N
MW276.37 g/mol
LogP0.96
Rot. Bonds3

About 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole

4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole (PubChem CID 86791693) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole
PubChem CID86791693
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole
SMILESCc1nccc(N2CCN(Cc3csnn3)CC2)n1
InChIInChI=1S/C12H16N6S/c1-10-13-3-2-12(14-10)18-6-4-17(5-7-18)8-11-9-19-16-15-11/h2-3,9H,4-8H2,1H3
InChIKeyDCOLPAWTUDFGNH-UHFFFAOYSA-N
XLogP0.96
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole?
The IUPAC name of 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole (CID 86791693) is 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole?
The canonical SMILES for 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole is Cc1nccc(N2CCN(Cc3csnn3)CC2)n1.
What is the InChIKey of 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole?
The InChIKey is DCOLPAWTUDFGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-10-13-3-2-12(14-10)18-6-4-17(5-7-18)8-11-9-19-16-15-11/h2-3,9H,4-8H2,1H3.
What are the key properties of 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole?
4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole has a molecular weight of 276.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 86791693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).