2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine

C18H22N6 — CID 133377188

IUPAC2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCCc1cc(Nc2cccc3c2CCN(CC)C3)n2ncnc2n1
InChIInChI=1S/C18H22N6/c1-3-14-10-17(24-18(21-14)19-12-20-24)22-16-7-5-6-13-11-23(4-2)9-8-15(13)16/h5-7,10,12,22H,3-4,8-9,11H2,1-2H3
InChIKeyXIJTZBMVNLOPFP-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.81
Rot. Bonds4

About 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine

2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 133377188) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID133377188
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCCc1cc(Nc2cccc3c2CCN(CC)C3)n2ncnc2n1
InChIInChI=1S/C18H22N6/c1-3-14-10-17(24-18(21-14)19-12-20-24)22-16-7-5-6-13-11-23(4-2)9-8-15(13)16/h5-7,10,12,22H,3-4,8-9,11H2,1-2H3
InChIKeyXIJTZBMVNLOPFP-UHFFFAOYSA-N
XLogP2.81
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 133377188) is 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine is CCc1cc(Nc2cccc3c2CCN(CC)C3)n2ncnc2n1.
What is the InChIKey of 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is XIJTZBMVNLOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-3-14-10-17(24-18(21-14)19-12-20-24)22-16-7-5-6-13-11-23(4-2)9-8-15(13)16/h5-7,10,12,22H,3-4,8-9,11H2,1-2H3.
What are the key properties of 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine?
2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 322.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 133377188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).