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

C16H18N6O — CID 167792894

IUPAC2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1Cc2ccccc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C16H18N6O/c1-10-6-11-4-2-3-5-12(11)8-21(10)9-13-7-14(23)22-16(18-13)19-15(17)20-22/h2-5,7,10H,6,8-9H2,1H3,(H3,17,18,19,20)
InChIKeyJERRENDUVQBSMY-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.95
Rot. Bonds2

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

2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 167792894) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-amino-5-[(3-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID167792894
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1Cc2ccccc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C16H18N6O/c1-10-6-11-4-2-3-5-12(11)8-21(10)9-13-7-14(23)22-16(18-13)19-15(17)20-22/h2-5,7,10H,6,8-9H2,1H3,(H3,17,18,19,20)
InChIKeyJERRENDUVQBSMY-UHFFFAOYSA-N
XLogP0.95
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 167792894) is 2-amino-5-[(3-methyl-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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC1Cc2ccccc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1.
What is the InChIKey of 2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JERRENDUVQBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-10-6-11-4-2-3-5-12(11)8-21(10)9-13-7-14(23)22-16(18-13)19-15(17)20-22/h2-5,7,10H,6,8-9H2,1H3,(H3,17,18,19,20).
What are the key properties of 2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 310.36 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 167792894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).