N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine

C20H20ClN5O — CID 112953220

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
SMILESCOc1cc(Cl)c(C)cc1Nc1nncc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C20H20ClN5O/c1-13-9-17(18(27-2)10-16(13)21)23-20-24-19(11-22-25-20)26-8-7-14-5-3-4-6-15(14)12-26/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24,25)
InChIKeyQMESDOBYFLUVEQ-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.15
Rot. Bonds4

About N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine

N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine (PubChem CID 112953220) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
PubChem CID112953220
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
SMILESCOc1cc(Cl)c(C)cc1Nc1nncc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C20H20ClN5O/c1-13-9-17(18(27-2)10-16(13)21)23-20-24-19(11-22-25-20)26-8-7-14-5-3-4-6-15(14)12-26/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24,25)
InChIKeyQMESDOBYFLUVEQ-UHFFFAOYSA-N
XLogP4.15
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953167
N-(5-chloro-2-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953161
N-(2,4-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953214
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine
CID 112920523
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112960690
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-propan-2-yloxyphenyl)-1,2,4-triazin-3-amine
CID 112953176
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967183
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112951171
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 112958841
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967843
N-[(4-chlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112950606
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine (CID 112953220) is N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine is COc1cc(Cl)c(C)cc1Nc1nncc(N2CCc3ccccc3C2)n1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine?
The InChIKey is QMESDOBYFLUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-13-9-17(18(27-2)10-16(13)21)23-20-24-19(11-22-25-20)26-8-7-14-5-3-4-6-15(14)12-26/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24,25).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine?
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine has a molecular weight of 381.87 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112953220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).