2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride

C18H30Cl2N6O — CID 139819302

IUPAC2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
SMILESCCOc1cc(N2CCNC(C)C2)nc2nc(C3CCCCC3)nn12.Cl.Cl
InChIInChI=1S/C18H28N6O.2ClH/c1-3-25-16-11-15(23-10-9-19-13(2)12-23)20-18-21-17(22-24(16)18)14-7-5-4-6-8-14;;/h11,13-14,19H,3-10,12H2,1-2H3;2*1H
InChIKeyPOENGHKLKUWGAG-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.21
Rot. Bonds4

About 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride

2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride (PubChem CID 139819302) has the molecular formula C18H30Cl2N6O and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
PubChem CID139819302
Molecular FormulaC18H30Cl2N6O
Molecular Weight417.39 g/mol
Exact Mass416.19
IUPAC Name2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
SMILESCCOc1cc(N2CCNC(C)C2)nc2nc(C3CCCCC3)nn12.Cl.Cl
InChIInChI=1S/C18H28N6O.2ClH/c1-3-25-16-11-15(23-10-9-19-13(2)12-23)20-18-21-17(22-24(16)18)14-7-5-4-6-8-14;;/h11,13-14,19H,3-10,12H2,1-2H3;2*1H
InChIKeyPOENGHKLKUWGAG-UHFFFAOYSA-N
XLogP3.21
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N~4~-(trans-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}cyclobutyl)-6-isopropoxypyrimidine-2,4-diamine
CID 91774376
2-Cyclohexyl-7-(4-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrate;trihydrochloride
CID 139819192
2-cyclopentyl-N,N-diethyl-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 139819196
2-Cyclohexyl-5-cyclohexyloxy-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
CID 139819198
2-Cyclohexyl-5-(1-methylpiperidin-4-yl)oxy-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139819212
2-Cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
CID 139819219
4-[2-[[2-Cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride
CID 139819221
2-cyclohexyl-5-ethoxy-N-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 139819248
2-Cyclohexyl-7-(4-methylpiperazin-1-yl)-5-(2-piperazin-1-ylethoxy)-[1,2,4]triazolo[1,5-a]pyrimidine;tetrahydrochloride
CID 139819253
2-Cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride
CID 139819262
2-Cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride
CID 139819266
2-Cyclohexyl-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 139819276

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The IUPAC name of 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride (CID 139819302) is 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride.
What is the SMILES notation for 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The canonical SMILES for 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride is CCOc1cc(N2CCNC(C)C2)nc2nc(C3CCCCC3)nn12.Cl.Cl.
What is the InChIKey of 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The InChIKey is POENGHKLKUWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.2ClH/c1-3-25-16-11-15(23-10-9-19-13(2)12-23)20-18-21-17(22-24(16)18)14-7-5-4-6-8-14;;/h11,13-14,19H,3-10,12H2,1-2H3;2*1H.
What are the key properties of 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride has a molecular weight of 417.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride is sourced from PubChem (CID 139819302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).