(2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid

C41H49F3N10O5 — CID 163956796

About (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid

(2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid (PubChem CID 163956796) has the molecular formula C41H49F3N10O5 and a molecular weight of 818.90 g/mol. Its IUPAC name is (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid
• PubChem CID: 163956796
• Molecular Formula: C41H49F3N10O5
• Molecular Weight: 818.90 g/mol
• Exact Mass: 818.38
• IUPAC Name: (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid
• SMILES: C.Cc1cnc2nc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cn2c1.NC[C@H](O)CN1CCc2ccccc2C1.O=C(O)c1cn2cc(C(F)(F)F)cnc2n1
• InChI: InChI=1S/C20H23N5O2.C12H18N2O.C8H4F3N3O2.CH4/c1-14-8-22-20-23-18(13-25(20)10-14)19(27)21-9-17(26)12-24-7-6-15-4-2-3-5-16(15)11-24;13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14;9-8(10,11)4-1-12-7-13-5(6(15)16)3-14(7)2-4;/h2-5,8,10,13,17,26H,6-7,9,11-12H2,1H3,(H,21,27);1-4,12,15H,5-9,13H2;1-3H,(H,15,16);1H4/t17-;12-;;/m00../s1
• InChIKey: SEBNDHZMXXSYMG-CLKRQMQSSA-N
• XLogP: 3.63
• TPSA: 199.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.90
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?

The IUPAC name of (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid (CID 163956796) is (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid is C.Cc1cnc2nc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cn2c1.NC[C@H](O)CN1CCc2ccccc2C1.O=C(O)c1cn2cc(C(F)(F)F)cnc2n1.

What is the InChIKey of (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?

The InChIKey is SEBNDHZMXXSYMG-CLKRQMQSSA-N. The full InChI is InChI=1S/C20H23N5O2.C12H18N2O.C8H4F3N3O2.CH4/c1-14-8-22-20-23-18(13-25(20)10-14)19(27)21-9-17(26)12-24-7-6-15-4-2-3-5-16(15)11-24;13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14;9-8(10,11)4-1-12-7-13-5(6(15)16)3-14(7)2-4;/h2-5,8,10,13,17,26H,6-7,9,11-12H2,1H3,(H,21,27);1-4,12,15H,5-9,13H2;1-3H,(H,15,16);1H4/t17-;12-;;/m00../s1.

What are the key properties of (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?

(2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 818.90 g/mol, XLogP of 3.63, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylimidazo[1,2-a]pyrimidine-2-carboxamide;methane;6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 163956796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).