6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C20H21F3N6 — CID 72945118

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(NCC(F)(F)F)cc(N3CCc4ccccc4C3)n2)n1
InChIInChI=1S/C20H21F3N6/c1-13-9-14(2)29(27-13)19-25-17(24-12-20(21,22)23)10-18(26-19)28-8-7-15-5-3-4-6-16(15)11-28/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25,26)
InChIKeyMRGSDDIWDRKANT-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.82
Rot. Bonds4

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 72945118) has the molecular formula C20H21F3N6 and a molecular weight of 402.42 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID72945118
Molecular FormulaC20H21F3N6
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(NCC(F)(F)F)cc(N3CCc4ccccc4C3)n2)n1
InChIInChI=1S/C20H21F3N6/c1-13-9-14(2)29(27-13)19-25-17(24-12-20(21,22)23)10-18(26-19)28-8-7-15-5-3-4-6-16(15)11-28/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25,26)
InChIKeyMRGSDDIWDRKANT-UHFFFAOYSA-N
XLogP3.82
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 72945118) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is Cc1cc(C)n(-c2nc(NCC(F)(F)F)cc(N3CCc4ccccc4C3)n2)n1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is MRGSDDIWDRKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6/c1-13-9-14(2)29(27-13)19-25-17(24-12-20(21,22)23)10-18(26-19)28-8-7-15-5-3-4-6-16(15)11-28/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25,26).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 402.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 72945118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).