2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine

C16H24N8 — CID 163345596

IUPAC2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
SMILESCn1ncnc1CN1CCN(c2nccc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H24N8/c1-21-15(18-13-19-21)12-22-8-10-24(11-9-22)16-17-5-4-14(20-16)23-6-2-3-7-23/h4-5,13H,2-3,6-12H2,1H3
InChIKeyLYJJGGCSBFLHCO-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.53
Rot. Bonds4

About 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine

2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine (PubChem CID 163345596) has the molecular formula C16H24N8 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
PubChem CID163345596
Molecular FormulaC16H24N8
Molecular Weight328.42 g/mol
Exact Mass328.21
IUPAC Name2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
SMILESCn1ncnc1CN1CCN(c2nccc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H24N8/c1-21-15(18-13-19-21)12-22-8-10-24(11-9-22)16-17-5-4-14(20-16)23-6-2-3-7-23/h4-5,13H,2-3,6-12H2,1H3
InChIKeyLYJJGGCSBFLHCO-UHFFFAOYSA-N
XLogP0.53
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine with MolForge

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Related Compounds

4-[4-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 163349088
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 166604877
1-[[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]cyclobutan-1-ol
CID 163350972
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
4,5-dimethyl-6-[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 146074300
2-pyrrolidin-1-yl-4-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine
CID 166601016
4-[4-[2-(6-methyl-2-pyridinyl)ethyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 171334066
4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 166604849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine (CID 163345596) is 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine is Cn1ncnc1CN1CCN(c2nccc(N3CCCC3)n2)CC1.
What is the InChIKey of 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The InChIKey is LYJJGGCSBFLHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8/c1-21-15(18-13-19-21)12-22-8-10-24(11-9-22)16-17-5-4-14(20-16)23-6-2-3-7-23/h4-5,13H,2-3,6-12H2,1H3.
What are the key properties of 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine has a molecular weight of 328.42 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 163345596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).