2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate

C179H175Br3ClF9N40O24 — CID 164981975

About 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate

2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate (PubChem CID 164981975) has the molecular formula C179H175Br3ClF9N40O24 and a molecular weight of 3716.77 g/mol. Its IUPAC name is 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate
• PubChem CID: 164981975
• Molecular Formula: C179H175Br3ClF9N40O24
• Molecular Weight: 3716.77 g/mol
• Exact Mass: 3711.08
• IUPAC Name: 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate
• SMILES: CC1Cc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)CN1C(=O)OC(C)(C)C.CCOC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C)C3)nc1.CCOC(=O)c1cnc(Cl)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C)C3)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CNC(C)C3)nc1.CNC(=O)c1cnc(-n2c(C(=CN)Cc3ccccc3)nc3c(c2=O)C[C@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)nc1.O=C(O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H25BrF3N7O3.C31H27BrF3N7O3.C29H32N6O5.C28H31N7O4.C23H23N7O2.C22H26N4O3.C8H4BrF3O2.C7H7ClN2O2/c1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2;1-17-10-22-25(16-41(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)40-26(20(13-36)11-18-6-4-3-5-7-18)42(29(22)45)30-38-14-21(15-39-30)27(43)37-2;1-6-39-26(37)21-14-30-27(31-15-21)34-24-20(13-19-10-8-7-9-11-19)16-32-35(24)23-17-33(28(38)40-29(3,4)5)18(2)12-22(23)25(34)36;1-17-11-21-22(16-33(17)27(38)39-28(2,3)4)35-24(19(15-32-35)12-18-9-7-6-8-10-18)34(25(21)37)26-30-13-20(14-31-26)23(36)29-5;1-14-8-18-19(13-25-14)30-21(16(12-28-30)9-15-6-4-3-5-7-15)29(22(18)32)23-26-10-17(11-27-23)20(31)24-2;1-14-10-17-18(13-25(14)21(28)29-22(2,3)4)26-19(24-20(17)27)16(12-23-26)11-15-8-6-5-7-9-15;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;1-2-12-6(11)5-3-9-7(8)10-4-5/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43);3-9,12-15,17H,10-11,16,36H2,1-2H3,(H,37,43);7-11,14-16,18H,6,12-13,17H2,1-5H3;6-10,13-15,17H,11-12,16H2,1-5H3,(H,29,36);3-7,10-12,14,25H,8-9,13H2,1-2H3,(H,24,31);5-9,12,14H,10-11,13H2,1-4H3,(H,24,27);1-3H,(H,13,14);3-4H,2H2,1H3/t2*17-;;;;;;/m10....../s1
• InChIKey: CIJZZAVNMDSQDJ-RGGFUCOUSA-N
• XLogP: 24.55
• TPSA: 770.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 53
• Rotatable Bonds: 29
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3716.77
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate?

The IUPAC name of 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate (CID 164981975) is 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate.

What is the SMILES notation for 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate?

The canonical SMILES for 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate is CC1Cc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)CN1C(=O)OC(C)(C)C.CCOC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C)C3)nc1.CCOC(=O)c1cnc(Cl)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C)C3)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CNC(C)C3)nc1.CNC(=O)c1cnc(-n2c(C(=CN)Cc3ccccc3)nc3c(c2=O)C[C@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)nc1.O=C(O)c1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate?

The InChIKey is CIJZZAVNMDSQDJ-RGGFUCOUSA-N. The full InChI is InChI=1S/C31H25BrF3N7O3.C31H27BrF3N7O3.C29H32N6O5.C28H31N7O4.C23H23N7O2.C22H26N4O3.C8H4BrF3O2.C7H7ClN2O2/c1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2;1-17-10-22-25(16-41(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)40-26(20(13-36)11-18-6-4-3-5-7-18)42(29(22)45)30-38-14-21(15-39-30)27(43)37-2;1-6-39-26(37)21-14-30-27(31-15-21)34-24-20(13-19-10-8-7-9-11-19)16-32-35(24)23-17-33(28(38)40-29(3,4)5)18(2)12-22(23)25(34)36;1-17-11-21-22(16-33(17)27(38)39-28(2,3)4)35-24(19(15-32-35)12-18-9-7-6-8-10-18)34(25(21)37)26-30-13-20(14-31-26)23(36)29-5;1-14-8-18-19(13-25-14)30-21(16(12-28-30)9-15-6-4-3-5-7-15)29(22(18)32)23-26-10-17(11-27-23)20(31)24-2;1-14-10-17-18(13-25(14)21(28)29-22(2,3)4)26-19(24-20(17)27)16(12-23-26)11-15-8-6-5-7-9-15;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;1-2-12-6(11)5-3-9-7(8)10-4-5/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43);3-9,12-15,17H,10-11,16,36H2,1-2H3,(H,37,43);7-11,14-16,18H,6,12-13,17H2,1-5H3;6-10,13-15,17H,11-12,16H2,1-5H3,(H,29,36);3-7,10-12,14,25H,8-9,13H2,1-2H3,(H,24,31);5-9,12,14H,10-11,13H2,1-4H3,(H,24,27);1-3H,(H,13,14);3-4H,2H2,1H3/t2*17-;;;;;;/m10....../s1.

What are the key properties of 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate?

2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate has a molecular weight of 3716.77 g/mol, XLogP of 24.55, 29 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-2-(1-amino-3-phenylprop-1-en-2-yl)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylpyrimidine-5-carboxamide;4-bromo-3-(trifluoromethyl)benzoic acid;tert-butyl 5-benzyl-7-(5-ethoxycarbonylpyrimidin-2-yl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-7-[5-(methylcarbamoyl)pyrimidin-2-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 164981975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).