5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C19H26N6O2 — CID 135486059

IUPAC5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCc1cc(CNc2nc3nnn(CCCCOC)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C19H26N6O2/c1-4-15-11-14(8-7-13(15)2)12-20-19-21-17-16(18(26)22-19)25(24-23-17)9-5-6-10-27-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22,26)
InChIKeyQIBQQSQCMHTXLN-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.42
Rot. Bonds9

About 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one

5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135486059) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135486059
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCc1cc(CNc2nc3nnn(CCCCOC)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C19H26N6O2/c1-4-15-11-14(8-7-13(15)2)12-20-19-21-17-16(18(26)22-19)25(24-23-17)9-5-6-10-27-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22,26)
InChIKeyQIBQQSQCMHTXLN-UHFFFAOYSA-N
XLogP2.42
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.42
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

5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546608
5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135841332
6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one
CID 10237857
2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
CID 135522314
2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one
CID 135486073
2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one
CID 135841333
5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606746
2-[(3,4-dimethylphenyl)methylamino]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136741055
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate
CID 135841320
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635
4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate
CID 154961891

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135486059) is 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCc1cc(CNc2nc3nnn(CCCCOC)c3c(=O)[nH]2)ccc1C.
What is the InChIKey of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QIBQQSQCMHTXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-4-15-11-14(8-7-13(15)2)12-20-19-21-17-16(18(26)22-19)25(24-23-17)9-5-6-10-27-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22,26).
What are the key properties of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 370.46 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135486059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).