2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H21ClN4O2 — CID 81108657

IUPAC2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOc1nc(Cl)nc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C14H21ClN4O2/c1-2-21-13-17-11(15)16-12(18-13)19-8-7-14(20)6-4-3-5-10(14)9-19/h10,20H,2-9H2,1H3
InChIKeyIQFMAGRYTNIRCU-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.06
Rot. Bonds3

About 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81108657) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81108657
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOc1nc(Cl)nc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C14H21ClN4O2/c1-2-21-13-17-11(15)16-12(18-13)19-8-7-14(20)6-4-3-5-10(14)9-19/h10,20H,2-9H2,1H3
InChIKeyIQFMAGRYTNIRCU-UHFFFAOYSA-N
XLogP2.06
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81109320
2-chloro-4-ethoxy-6-(3-ethylpiperidin-1-yl)-1,3,5-triazine
CID 62857566
2-(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108983
2-chloro-4-(4-cyclopropylpiperazin-1-yl)-6-ethoxy-1,3,5-triazine
CID 62857405
1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperidine-3-carboxamide
CID 62859553
2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862485
2-(4-ethyl-1,3-thiazol-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115076
1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321034
2-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 133420780
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-ethylpyrazin-2-one
CID 81103547
2-(3-methylpyrazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 83064795
ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 107877533

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81108657) is 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCOc1nc(Cl)nc(N2CCC3(O)CCCCC3C2)n1.
What is the InChIKey of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is IQFMAGRYTNIRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-2-21-13-17-11(15)16-12(18-13)19-8-7-14(20)6-4-3-5-10(14)9-19/h10,20H,2-9H2,1H3.
What are the key properties of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 312.80 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81108657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).