2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H20N6O — CID 167960192

IUPAC2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CN3Cc4ccccc4CC3c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C21H20N6O/c22-20-24-21-23-17(11-19(28)27(21)25-20)13-26-12-16-9-5-4-8-15(16)10-18(26)14-6-2-1-3-7-14/h1-9,11,18H,10,12-13H2,(H3,22,23,24,25)
InChIKeySAZLDRSLIKTZHY-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.30
Rot. Bonds3

About 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 167960192) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID167960192
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CN3Cc4ccccc4CC3c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C21H20N6O/c22-20-24-21-23-17(11-19(28)27(21)25-20)13-26-12-16-9-5-4-8-15(16)10-18(26)14-6-2-1-3-7-14/h1-9,11,18H,10,12-13H2,(H3,22,23,24,25)
InChIKeySAZLDRSLIKTZHY-UHFFFAOYSA-N
XLogP2.30
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167792894
methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166337521
2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 167985421
2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 166245245
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 95888860
2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51127131
2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 47772487
2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid
CID 167964480
5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 42956025
[3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120752401
5-[[(2R,5S)-2-methyl-5-phenylmorpholin-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98775409
5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51362877

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 167960192) is 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Nc1nc2nc(CN3Cc4ccccc4CC3c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SAZLDRSLIKTZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c22-20-24-21-23-17(11-19(28)27(21)25-20)13-26-12-16-9-5-4-8-15(16)10-18(26)14-6-2-1-3-7-14/h1-9,11,18H,10,12-13H2,(H3,22,23,24,25).
What are the key properties of 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 372.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 167960192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).