3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole

C16H23N7S — CID 163345429

IUPAC3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1cc(N2CCCC2)nc(N2CCN(c3nc(C)ns3)CC2)n1
InChIInChI=1S/C16H23N7S/c1-12-11-14(21-5-3-4-6-21)19-15(17-12)22-7-9-23(10-8-22)16-18-13(2)20-24-16/h11H,3-10H2,1-2H3
InChIKeyQOQICDKJKRZNQO-UHFFFAOYSA-N
MW345.48 g/mol
LogP1.87
Rot. Bonds3

About 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole

3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 163345429) has the molecular formula C16H23N7S and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID163345429
Molecular FormulaC16H23N7S
Molecular Weight345.48 g/mol
Exact Mass345.17
IUPAC Name3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1cc(N2CCCC2)nc(N2CCN(c3nc(C)ns3)CC2)n1
InChIInChI=1S/C16H23N7S/c1-12-11-14(21-5-3-4-6-21)19-15(17-12)22-7-9-23(10-8-22)16-18-13(2)20-24-16/h11H,3-10H2,1-2H3
InChIKeyQOQICDKJKRZNQO-UHFFFAOYSA-N
XLogP1.87
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-methyl-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 163345543
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
4-methyl-6-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 155799816
4-methyl-6-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 155980957
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112922182
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
4-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 57355688
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole (CID 163345429) is 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole is Cc1cc(N2CCCC2)nc(N2CCN(c3nc(C)ns3)CC2)n1.
What is the InChIKey of 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is QOQICDKJKRZNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7S/c1-12-11-14(21-5-3-4-6-21)19-15(17-12)22-7-9-23(10-8-22)16-18-13(2)20-24-16/h11H,3-10H2,1-2H3.
What are the key properties of 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 345.48 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 163345429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).