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

C14H23N7O — CID 58878213

IUPAC5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(NCCCN3CCN(C)CC3)nc2n1
InChIInChI=1S/C14H23N7O/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)
InChIKeyYFVSXJIFFGWWLH-UHFFFAOYSA-N
MW305.39 g/mol
LogP-0.22
Rot. Bonds5

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

5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58878213) has the molecular formula C14H23N7O and a molecular weight of 305.39 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.

Molecular Properties

Compound Name5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58878213
Molecular FormulaC14H23N7O
Molecular Weight305.39 g/mol
Exact Mass305.20
IUPAC Name5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(NCCCN3CCN(C)CC3)nc2n1
InChIInChI=1S/C14H23N7O/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)
InChIKeyYFVSXJIFFGWWLH-UHFFFAOYSA-N
XLogP-0.22
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 5-0.22
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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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?
The IUPAC name of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58878213) is 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
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?
The canonical SMILES for 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(NCCCN3CCN(C)CC3)nc2n1.
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?
The InChIKey is YFVSXJIFFGWWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O/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).
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?
5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 305.39 g/mol, XLogP of -0.22, 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 is sourced from PubChem (CID 58878213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).