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

C19H21ClN6O2 — CID 53202513

IUPAC2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN6O2/c1-13-9-17(22-19-23-21-12-26(13)19)24-5-7-25(8-6-24)18(27)11-14-3-4-16(28-2)15(20)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyGUDHJVVOJKCPRO-UHFFFAOYSA-N
MW400.87 g/mol
LogP1.99
Rot. Bonds4

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

2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 53202513) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID53202513
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN6O2/c1-13-9-17(22-19-23-21-12-26(13)19)24-5-7-25(8-6-24)18(27)11-14-3-4-16(28-2)15(20)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyGUDHJVVOJKCPRO-UHFFFAOYSA-N
XLogP1.99
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202491
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202652
6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081452
[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
CID 53202521
(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202519
2-(3-chloro-4-methoxyphenyl)-1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197258
2-(4-methoxy-3-methylphenyl)-1-[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122355410
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
2-(3,4-dimethoxyphenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 108741549

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 53202513) is 2-(3-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is GUDHJVVOJKCPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-13-9-17(22-19-23-21-12-26(13)19)24-5-7-25(8-6-24)18(27)11-14-3-4-16(28-2)15(20)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 400.87 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53202513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).