N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine

C20H19F2N5O2 — CID 112958886

IUPACN-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
SMILESCOc1cc2c(cc1OC)CN(c1nncc(Nc3c(F)cccc3F)n1)CC2
InChIInChI=1S/C20H19F2N5O2/c1-28-16-8-12-6-7-27(11-13(12)9-17(16)29-2)20-25-18(10-23-26-20)24-19-14(21)4-3-5-15(19)22/h3-5,8-10H,6-7,11H2,1-2H3,(H,24,25,26)
InChIKeyFCFCHNWLWVUCKZ-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.47
Rot. Bonds5

About N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine

N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine (PubChem CID 112958886) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
PubChem CID112958886
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC NameN-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
SMILESCOc1cc2c(cc1OC)CN(c1nncc(Nc3c(F)cccc3F)n1)CC2
InChIInChI=1S/C20H19F2N5O2/c1-28-16-8-12-6-7-27(11-13(12)9-17(16)29-2)20-25-18(10-23-26-20)24-19-14(21)4-3-5-15(19)22/h3-5,8-10H,6-7,11H2,1-2H3,(H,24,25,26)
InChIKeyFCFCHNWLWVUCKZ-UHFFFAOYSA-N
XLogP3.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112863744
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112958864
N-cyclopropyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112939160
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine
CID 112943725
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112949741
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 112958841
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112924622
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)-1,2,4-triazin-5-amine
CID 112953271
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112953282
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112924619
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956097

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine (CID 112958886) is N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine is COc1cc2c(cc1OC)CN(c1nncc(Nc3c(F)cccc3F)n1)CC2.
What is the InChIKey of N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The InChIKey is FCFCHNWLWVUCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-28-16-8-12-6-7-27(11-13(12)9-17(16)29-2)20-25-18(10-23-26-20)24-19-14(21)4-3-5-15(19)22/h3-5,8-10H,6-7,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine has a molecular weight of 399.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).