2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C81H108ClF3N28O10S — CID 158195694

About 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 158195694) has the molecular formula C81H108ClF3N28O10S and a molecular weight of 1758.45 g/mol. Its IUPAC name is 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 158195694
• Molecular Formula: C81H108ClF3N28O10S
• Molecular Weight: 1758.45 g/mol
• Exact Mass: 1756.82
• IUPAC Name: 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: Cc1cc(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)n(C)n1.NC1CCC(CNc2nc(NCC(=O)N3CCCCC3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3csc4ccccc34)ncc2[N+](=O)[O-])CC1.Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c(Cl)c1
• InChI: InChI=1S/C25H31F3N8O3.C20H24N6O2S.C18H24ClN7O2.C18H29N7O3/c1-16-11-20(35(2)34-16)14-29-19-9-7-17(8-10-19)12-30-23-21(36(37)38)15-32-24(33-23)31-13-18-5-3-4-6-22(18)39-25(26,27)28;21-15-7-5-13(6-8-15)9-22-19-17(26(27)28)11-24-20(25-19)23-10-14-12-29-18-4-2-1-3-16(14)18;19-15-7-14(21)6-3-12(15)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-13(20)5-2-11;19-14-6-4-13(5-7-14)10-20-17-15(25(27)28)11-21-18(23-17)22-12-16(26)24-8-2-1-3-9-24/h3-6,11,15,17,19,29H,7-10,12-14H2,1-2H3,(H2,30,31,32,33);1-4,11-13,15H,5-10,21H2,(H2,22,23,24,25);3,6-7,10-11,13H,1-2,4-5,8-9,20-21H2,(H2,22,23,24,25);11,13-14H,1-10,12,19H2,(H2,20,21,22,23)
• InChIKey: GAHUTFQVUSDTQU-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 535.39 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1758.45
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 158195694) is 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Cc1cc(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)n(C)n1.NC1CCC(CNc2nc(NCC(=O)N3CCCCC3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3csc4ccccc34)ncc2[N+](=O)[O-])CC1.Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c(Cl)c1.

What is the InChIKey of 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is GAHUTFQVUSDTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O3.C20H24N6O2S.C18H24ClN7O2.C18H29N7O3/c1-16-11-20(35(2)34-16)14-29-19-9-7-17(8-10-19)12-30-23-21(36(37)38)15-32-24(33-23)31-13-18-5-3-4-6-22(18)39-25(26,27)28;21-15-7-5-13(6-8-15)9-22-19-17(26(27)28)11-24-20(25-19)23-10-14-12-29-18-4-2-1-3-16(14)18;19-15-7-14(21)6-3-12(15)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-13(20)5-2-11;19-14-6-4-13(5-7-14)10-20-17-15(25(27)28)11-21-18(23-17)22-12-16(26)24-8-2-1-3-9-24/h3-6,11,15,17,19,29H,7-10,12-14H2,1-2H3,(H2,30,31,32,33);1-4,11-13,15H,5-10,21H2,(H2,22,23,24,25);3,6-7,10-11,13H,1-2,4-5,8-9,20-21H2,(H2,22,23,24,25);11,13-14H,1-10,12,19H2,(H2,20,21,22,23).

What are the key properties of 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1758.45 g/mol, XLogP of 13.74, 32 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1-benzothiophen-3-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[[4-[(2,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158195694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).