2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine

C92H130F3N35O15 — CID 161415812

About 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine

2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine (PubChem CID 161415812) has the molecular formula C92H130F3N35O15 and a molecular weight of 2023.28 g/mol. Its IUPAC name is 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 161415812
• Molecular Formula: C92H130F3N35O15
• Molecular Weight: 2023.28 g/mol
• Exact Mass: 2022.04
• IUPAC Name: 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
• SMILES: CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)cc1.CC(C)Oc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.CCOc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.CNC(=O)CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3cccnc3OCC(F)(F)F)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C20H27N7O3.C20H29N7O3.C19H24F3N7O3.C19H27N7O3.C14H23N7O3/c1-13(28)25-17-8-4-15(5-9-17)11-23-20-24-12-18(27(29)30)19(26-20)22-10-14-2-6-16(21)7-3-14;1-13(2)30-19-15(4-3-9-22-19)11-24-20-25-12-17(27(28)29)18(26-20)23-10-14-5-7-16(21)8-6-14;20-19(21,22)11-32-17-13(2-1-7-24-17)9-26-18-27-10-15(29(30)31)16(28-18)25-8-12-3-5-14(23)6-4-12;1-2-29-18-14(4-3-9-21-18)11-23-19-24-12-16(26(27)28)17(25-19)22-10-13-5-7-15(20)8-6-13;1-16-12(22)8-19-14-18-7-11(21(23)24)13(20-14)17-6-9-2-4-10(15)5-3-9/h4-5,8-9,12,14,16H,2-3,6-7,10-11,21H2,1H3,(H,25,28)(H2,22,23,24,26);3-4,9,12-14,16H,5-8,10-11,21H2,1-2H3,(H2,23,24,25,26);1-2,7,10,12,14H,3-6,8-9,11,23H2,(H2,25,26,27,28);3-4,9,12-13,15H,2,5-8,10-11,20H2,1H3,(H2,22,23,24,25);7,9-10H,2-6,8,15H2,1H3,(H,16,22)(H2,17,18,19,20)
• InChIKey: VWBMLLRHRLVUKI-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 719.56 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 42
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.28
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine (CID 161415812) is 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine is CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)cc1.CC(C)Oc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.CCOc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.CNC(=O)CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3cccnc3OCC(F)(F)F)ncc2[N+](=O)[O-])CC1.

What is the InChIKey of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is VWBMLLRHRLVUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3.C20H29N7O3.C19H24F3N7O3.C19H27N7O3.C14H23N7O3/c1-13(28)25-17-8-4-15(5-9-17)11-23-20-24-12-18(27(29)30)19(26-20)22-10-14-2-6-16(21)7-3-14;1-13(2)30-19-15(4-3-9-22-19)11-24-20-25-12-17(27(28)29)18(26-20)23-10-14-5-7-16(21)8-6-14;20-19(21,22)11-32-17-13(2-1-7-24-17)9-26-18-27-10-15(29(30)31)16(28-18)25-8-12-3-5-14(23)6-4-12;1-2-29-18-14(4-3-9-21-18)11-23-19-24-12-16(26(27)28)17(25-19)22-10-13-5-7-15(20)8-6-13;1-16-12(22)8-19-14-18-7-11(21(23)24)13(20-14)17-6-9-2-4-10(15)5-3-9/h4-5,8-9,12,14,16H,2-3,6-7,10-11,21H2,1H3,(H,25,28)(H2,22,23,24,26);3-4,9,12-14,16H,5-8,10-11,21H2,1-2H3,(H2,23,24,25,26);1-2,7,10,12,14H,3-6,8-9,11,23H2,(H2,25,26,27,28);3-4,9,12-13,15H,2,5-8,10-11,20H2,1H3,(H2,22,23,24,25);7,9-10H,2-6,8,15H2,1H3,(H,16,22)(H2,17,18,19,20).

What are the key properties of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?

2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 2023.28 g/mol, XLogP of 12.45, 42 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 161415812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).