6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

C21H30F3N7 — CID 134111647

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCN(C)CC(C)(C)CNc1nc(NCC(F)(F)F)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H30F3N7/c1-20(2,14-30(3)4)12-25-17-27-18(26-13-21(22,23)24)29-19(28-17)31-10-9-15-7-5-6-8-16(15)11-31/h5-8H,9-14H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyOVQNYUVCIMHBFU-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.41
Rot. Bonds8

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 134111647) has the molecular formula C21H30F3N7 and a molecular weight of 437.51 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID134111647
Molecular FormulaC21H30F3N7
Molecular Weight437.51 g/mol
Exact Mass437.25
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCN(C)CC(C)(C)CNc1nc(NCC(F)(F)F)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H30F3N7/c1-20(2,14-30(3)4)12-25-17-27-18(26-13-21(22,23)24)29-19(28-17)31-10-9-15-7-5-6-8-16(15)11-31/h5-8H,9-14H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyOVQNYUVCIMHBFU-UHFFFAOYSA-N
XLogP3.41
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (CID 134111647) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is CN(C)CC(C)(C)CNc1nc(NCC(F)(F)F)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OVQNYUVCIMHBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N7/c1-20(2,14-30(3)4)12-25-17-27-18(26-13-21(22,23)24)29-19(28-17)31-10-9-15-7-5-6-8-16(15)11-31/h5-8H,9-14H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 437.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134111647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).