2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline

C14H15ClN4O — CID 62859558

IUPAC2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCOc1nc(Cl)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H15ClN4O/c1-2-20-14-17-12(15)16-13(18-14)19-8-7-10-5-3-4-6-11(10)9-19/h3-6H,2,7-9H2,1H3
InChIKeyZYUJFXQKMJASNK-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.49
Rot. Bonds3

About 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline

2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 62859558) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID62859558
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCOc1nc(Cl)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H15ClN4O/c1-2-20-14-17-12(15)16-13(18-14)19-8-7-10-5-3-4-6-11(10)9-19/h3-6H,2,7-9H2,1H3
InChIKeyZYUJFXQKMJASNK-UHFFFAOYSA-N
XLogP2.49
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline (CID 62859558) is 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline is CCOc1nc(Cl)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZYUJFXQKMJASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-2-20-14-17-12(15)16-13(18-14)19-8-7-10-5-3-4-6-11(10)9-19/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 290.75 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 62859558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).