7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane

C148H227Br2N37O25S4 — CID 160940768

About 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane

7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 160940768) has the molecular formula C148H227Br2N37O25S4 and a molecular weight of 3212.75 g/mol. Its IUPAC name is 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 160940768
• Molecular Formula: C148H227Br2N37O25S4
• Molecular Weight: 3212.75 g/mol
• Exact Mass: 3208.49
• IUPAC Name: 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.CCCCC.CCN(CC)C(=O)OC(C)(C)C.CCN(CC)C(=O)OC(C)(C)C.CCN(CC)C(=O)OC(C)(C)C.Cc1cc(N)c(N)c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cc(N)c([N+](=O)[O-])c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cc(N)c([N+](=O)[O-])cc1C.Cc1cc([N+](=O)[O-])c(N)c(Br)c1C.Cc1cc([N+](=O)[O-])c([N+](=O)[O-])c(Br)c1C.Cc1cc2[nH]c(=O)[nH]c2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cc2[nH]c(=O)[nH]c2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.S.S.S.S
• InChI: InChI=1S/2C22H29N7O2.C21H29N7O3.C21H31N7O.3C9H19NO2.C8H7BrN2O4.C8H9BrN2O2.C8H10N2O2.C6H6O3.C5H12.4H2S/c2*1-12-9-16-18(26-21(30)24-16)19(13(12)2)29-8-6-15-17(10-29)25-22(27-20(15)23)31-11-14-5-4-7-28(14)3;1-12-9-16(22)19(28(29)30)18(13(12)2)27-8-6-15-17(10-27)24-21(25-20(15)23)31-11-14-5-4-7-26(14)3;1-12-9-16(22)18(23)19(13(12)2)28-8-6-15-17(10-28)25-21(26-20(15)24)29-11-14-5-4-7-27(14)3;3*1-6-10(7-2)8(11)12-9(3,4)5;1-4-3-6(10(12)13)8(11(14)15)7(9)5(4)2;1-4-3-6(11(12)13)8(10)7(9)5(4)2;1-5-3-7(9)8(10(11)12)4-6(5)2;1-3-5(7)9-6(8)4-2;1-3-5-4-2;;;;/h2*9,14H,4-8,10-11H2,1-3H3,(H2,23,25,27)(H2,24,26,30);9,14H,4-8,10-11,22H2,1-3H3,(H2,23,24,25);9,14H,4-8,10-11,22-23H2,1-3H3,(H2,24,25,26);3*6-7H2,1-5H3;3H,1-2H3;3H,10H2,1-2H3;3-4H,9H2,1-2H3;3-4H,1-2H2;3-5H2,1-2H3;4*1H2/t4*14-;;;;;;;;;;;;/m0000............/s1
• InChIKey: SUMDQFMDJMNJKF-IADQREMOSA-N
• XLogP: 24.94
• TPSA: 845.13 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 50
• Rotatable Bonds: 31
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3212.75
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane (CID 160940768) is 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.CCCCC.CCN(CC)C(=O)OC(C)(C)C.CCN(CC)C(=O)OC(C)(C)C.CCN(CC)C(=O)OC(C)(C)C.Cc1cc(N)c(N)c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cc(N)c([N+](=O)[O-])c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cc(N)c([N+](=O)[O-])cc1C.Cc1cc([N+](=O)[O-])c(N)c(Br)c1C.Cc1cc([N+](=O)[O-])c([N+](=O)[O-])c(Br)c1C.Cc1cc2[nH]c(=O)[nH]c2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cc2[nH]c(=O)[nH]c2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.S.S.S.S.

What is the InChIKey of 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is SUMDQFMDJMNJKF-IADQREMOSA-N. The full InChI is InChI=1S/2C22H29N7O2.C21H29N7O3.C21H31N7O.3C9H19NO2.C8H7BrN2O4.C8H9BrN2O2.C8H10N2O2.C6H6O3.C5H12.4H2S/c2*1-12-9-16-18(26-21(30)24-16)19(13(12)2)29-8-6-15-17(10-29)25-22(27-20(15)23)31-11-14-5-4-7-28(14)3;1-12-9-16(22)19(28(29)30)18(13(12)2)27-8-6-15-17(10-27)24-21(25-20(15)23)31-11-14-5-4-7-26(14)3;1-12-9-16(22)18(23)19(13(12)2)28-8-6-15-17(10-28)25-21(26-20(15)24)29-11-14-5-4-7-27(14)3;3*1-6-10(7-2)8(11)12-9(3,4)5;1-4-3-6(10(12)13)8(11(14)15)7(9)5(4)2;1-4-3-6(11(12)13)8(10)7(9)5(4)2;1-5-3-7(9)8(10(11)12)4-6(5)2;1-3-5(7)9-6(8)4-2;1-3-5-4-2;;;;/h2*9,14H,4-8,10-11H2,1-3H3,(H2,23,25,27)(H2,24,26,30);9,14H,4-8,10-11,22H2,1-3H3,(H2,23,24,25);9,14H,4-8,10-11,22-23H2,1-3H3,(H2,24,25,26);3*6-7H2,1-5H3;3H,1-2H3;3H,10H2,1-2H3;3-4H,9H2,1-2H3;3-4H,1-2H2;3-5H2,1-2H3;4*1H2/t4*14-;;;;;;;;;;;;/m0000............/s1.

What are the key properties of 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane?

7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 3212.75 g/mol, XLogP of 24.94, 31 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-amino-2,3-dimethyl-6-nitrophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylbenzene-1,2-diamine;bis(4-[4-amino-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethyl-1,3-dihydrobenzimidazol-2-one);3-bromo-1,2-dimethyl-4,5-dinitrobenzene;2-bromo-3,4-dimethyl-6-nitroaniline;tris(tert-butyl N,N-diethylcarbamate);4,5-dimethyl-2-nitroaniline;pentane;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 160940768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).