2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

C19H22N6O2 — CID 53202520

IUPAC2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)c1
InChIInChI=1S/C19H22N6O2/c1-14-4-3-5-16(10-14)27-12-18(26)24-8-6-23(7-9-24)17-11-15(2)25-13-20-22-19(25)21-17/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyWKKRFFAOJNUUKU-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.47
Rot. Bonds4

About 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 53202520) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID53202520
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)c1
InChIInChI=1S/C19H22N6O2/c1-14-4-3-5-16(10-14)27-12-18(26)24-8-6-23(7-9-24)17-11-15(2)25-13-20-22-19(25)21-17/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyWKKRFFAOJNUUKU-UHFFFAOYSA-N
XLogP1.47
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 53202520) is 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is WKKRFFAOJNUUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-14-4-3-5-16(10-14)27-12-18(26)24-8-6-23(7-9-24)17-11-15(2)25-13-20-22-19(25)21-17/h3-5,10-11,13H,6-9,12H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 366.43 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53202520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).