7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid

C118H113Cl5F15N21O13S2 — CID 158251760

About 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid

7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid (PubChem CID 158251760) has the molecular formula C118H113Cl5F15N21O13S2 and a molecular weight of 2559.70 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid
• PubChem CID: 158251760
• Molecular Formula: C118H113Cl5F15N21O13S2
• Molecular Weight: 2559.70 g/mol
• Exact Mass: 2555.65
• IUPAC Name: 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid
• SMILES: CCOCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2.CS(=O)(=O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2.O=C(O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2.O=S1(=O)CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ccccc2Cl)C3)CC1.OCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2
• InChI: InChI=1S/C26H27ClF3N5O3S.C24H24ClF3N4O2.C23H22ClF3N4O3S.C23H20ClF3N4O3.C22H20ClF3N4O2/c27-21-3-1-2-4-23(21)35-10-9-20-22(17-35)32-25(38-14-11-34-12-15-39(36,37)16-13-34)33-24(20)31-19-7-5-18(6-8-19)26(28,29)30;1-2-33-13-14-34-23-30-20-15-32(21-6-4-3-5-19(21)25)12-11-18(20)22(31-23)29-17-9-7-16(8-10-17)24(26,27)28;1-35(32,33)13-12-34-22-29-19-14-31(20-5-3-2-4-18(20)24)11-10-17(19)21(30-22)28-16-8-6-15(7-9-16)23(25,26)27;24-17-3-1-2-4-19(17)31-11-9-16-18(13-31)29-22(34-12-10-20(32)33)30-21(16)28-15-7-5-14(6-8-15)23(25,26)27;23-17-3-1-2-4-19(17)30-10-9-16-18(13-30)28-21(32-12-11-31)29-20(16)27-15-7-5-14(6-8-15)22(24,25)26/h1-8H,9-17H2,(H,31,32,33);3-10H,2,11-15H2,1H3,(H,29,30,31);2-9H,10-14H2,1H3,(H,28,29,30);1-8H,9-13H2,(H,32,33)(H,28,29,30);1-8,31H,9-13H2,(H,27,28,29)
• InChIKey: GGULYEWURGRTJG-UHFFFAOYSA-N
• XLogP: 25.45
• TPSA: 389.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 35
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2559.70
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?

The IUPAC name of 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid (CID 158251760) is 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid.

What is the SMILES notation for 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?

The canonical SMILES for 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid is CCOCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2.CS(=O)(=O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2.O=C(O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2.O=S1(=O)CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ccccc2Cl)C3)CC1.OCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ccccc1Cl)C2.

What is the InChIKey of 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?

The InChIKey is GGULYEWURGRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3S.C24H24ClF3N4O2.C23H22ClF3N4O3S.C23H20ClF3N4O3.C22H20ClF3N4O2/c27-21-3-1-2-4-23(21)35-10-9-20-22(17-35)32-25(38-14-11-34-12-15-39(36,37)16-13-34)33-24(20)31-19-7-5-18(6-8-19)26(28,29)30;1-2-33-13-14-34-23-30-20-15-32(21-6-4-3-5-19(21)25)12-11-18(20)22(31-23)29-17-9-7-16(8-10-17)24(26,27)28;1-35(32,33)13-12-34-22-29-19-14-31(20-5-3-2-4-18(20)24)11-10-17(19)21(30-22)28-16-8-6-15(7-9-16)23(25,26)27;24-17-3-1-2-4-19(17)31-11-9-16-18(13-31)29-22(34-12-10-20(32)33)30-21(16)28-15-7-5-14(6-8-15)23(25,26)27;23-17-3-1-2-4-19(17)30-10-9-16-18(13-30)28-21(32-12-11-31)29-20(16)27-15-7-5-14(6-8-15)22(24,25)26/h1-8H,9-17H2,(H,31,32,33);3-10H,2,11-15H2,1H3,(H,29,30,31);2-9H,10-14H2,1H3,(H,28,29,30);1-8H,9-13H2,(H,32,33)(H,28,29,30);1-8,31H,9-13H2,(H,27,28,29).

What are the key properties of 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?

7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid has a molecular weight of 2559.70 g/mol, XLogP of 25.45, 35 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chlorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(2-chlorophenyl)-2-(2-methylsulfonylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol;3-[[7-(2-chlorophenyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid is sourced from PubChem (CID 158251760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).