2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine

C17H25N7O — CID 74236088

IUPAC2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine
SMILESCCn1nc(C2CCOC2)nc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25N7O/c1-2-24-15(20-16(21-24)14-4-11-25-13-14)12-22-7-9-23(10-8-22)17-18-5-3-6-19-17/h3,5-6,14H,2,4,7-13H2,1H3
InChIKeyIFIMYFNDMAKHMR-UHFFFAOYSA-N
MW343.44 g/mol
LogP0.91
Rot. Bonds5

About 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine

2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 74236088) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine
PubChem CID74236088
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine
SMILESCCn1nc(C2CCOC2)nc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25N7O/c1-2-24-15(20-16(21-24)14-4-11-25-13-14)12-22-7-9-23(10-8-22)17-18-5-3-6-19-17/h3,5-6,14H,2,4,7-13H2,1H3
InChIKeyIFIMYFNDMAKHMR-UHFFFAOYSA-N
XLogP0.91
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine with MolForge

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Related Compounds

3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91780106
4-[[4-methyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine
CID 70712761
5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 72925396
3-[[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72906414
4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381312
5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
CID 74244163
2-[4-[2-(1,4-dioxan-2-yl)ethyl]piperazin-1-yl]pyrimidine
CID 138809318
N-[(3S,4R)-3-hydroxyoxan-4-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 91767847
2-[4-[(5-ethyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine
CID 131945827
1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane
CID 155983698
1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 126438234
5-[(2S)-oxolan-2-yl]-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 124753376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine (CID 74236088) is 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine is CCn1nc(C2CCOC2)nc1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is IFIMYFNDMAKHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-2-24-15(20-16(21-24)14-4-11-25-13-14)12-22-7-9-23(10-8-22)17-18-5-3-6-19-17/h3,5-6,14H,2,4,7-13H2,1H3.
What are the key properties of 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine?
2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 343.44 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 74236088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).