1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C20H26N4O3 — CID 2792917

IUPAC1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C20H26N4O3/c1-5-6-7-10-27-16-9-8-15(11-17(16)26-4)19-18(14(3)25)13(2)23-20-21-12-22-24(19)20/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23)
InChIKeySKAIHRKSQHDYOZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.73
Rot. Bonds8

About 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 2792917) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID2792917
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C20H26N4O3/c1-5-6-7-10-27-16-9-8-15(11-17(16)26-4)19-18(14(3)25)13(2)23-20-21-12-22-24(19)20/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23)
InChIKeySKAIHRKSQHDYOZ-UHFFFAOYSA-N
XLogP3.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
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 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 2792917) is 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC.
What is the InChIKey of 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is SKAIHRKSQHDYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-6-7-10-27-16-9-8-15(11-17(16)26-4)19-18(14(3)25)13(2)23-20-21-12-22-24(19)20/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23).
What are the key properties of 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 370.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 2792917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).