5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride

C14H25Cl2N7O — CID 169424325

IUPAC5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride
SMILESCc1cc(=O)n2[nH]c(NCCCN3CCN(C)CC3)nc2n1.Cl.Cl
InChIInChI=1S/C14H23N7O.2ClH/c1-11-10-12(22)21-14(16-11)17-13(18-21)15-4-3-5-20-8-6-19(2)7-9-20;;/h10H,3-9H2,1-2H3,(H2,15,16,17,18);2*1H
InChIKeyMCPIUDSSDYUBRO-UHFFFAOYSA-N
MW378.31 g/mol
LogP0.62
Rot. Bonds5

About 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride

5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride (PubChem CID 169424325) has the molecular formula C14H25Cl2N7O and a molecular weight of 378.31 g/mol. Its IUPAC name is 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride.

Molecular Properties

Compound Name5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride
PubChem CID169424325
Molecular FormulaC14H25Cl2N7O
Molecular Weight378.31 g/mol
Exact Mass377.15
IUPAC Name5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride
SMILESCc1cc(=O)n2[nH]c(NCCCN3CCN(C)CC3)nc2n1.Cl.Cl
InChIInChI=1S/C14H23N7O.2ClH/c1-11-10-12(22)21-14(16-11)17-13(18-21)15-4-3-5-20-8-6-19(2)7-9-20;;/h10H,3-9H2,1-2H3,(H2,15,16,17,18);2*1H
InChIKeyMCPIUDSSDYUBRO-UHFFFAOYSA-N
XLogP0.62
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-piperazin-1-yl-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one dihydrochloride
CID 91658759
2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91658760
5-methyl-2-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 14547519
5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58878213
5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43162425
5-[(4-aminopiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43556653
5-[[methyl(piperidin-4-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43607145
5-[(2-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 55104773
5-[[piperidin-4-yl(propyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 60805471
5-[[ethyl(piperidin-4-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 60807302
5-[[3-(methylaminomethyl)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 61206264
5-[(3-aminopiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 61297790

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
The IUPAC name of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride (CID 169424325) is 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride.
What is the SMILES notation for 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
The canonical SMILES for 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride is Cc1cc(=O)n2[nH]c(NCCCN3CCN(C)CC3)nc2n1.Cl.Cl.
What is the InChIKey of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
The InChIKey is MCPIUDSSDYUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O.2ClH/c1-11-10-12(22)21-14(16-11)17-13(18-21)15-4-3-5-20-8-6-19(2)7-9-20;;/h10H,3-9H2,1-2H3,(H2,15,16,17,18);2*1H.
What are the key properties of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride has a molecular weight of 378.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 169424325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).