4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

C76H100Cl2F3N27O12 — CID 160569052

About 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (PubChem CID 160569052) has the molecular formula C76H100Cl2F3N27O12 and a molecular weight of 1711.71 g/mol. Its IUPAC name is 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 160569052
• Molecular Formula: C76H100Cl2F3N27O12
• Molecular Weight: 1711.71 g/mol
• Exact Mass: 1709.74
• IUPAC Name: 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
• SMILES: COc1ccncc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.COc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3cc(=O)[nH]cc3Cl)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C23H28ClF3N6O3.2C18H25N7O3.C17H22ClN7O3/c24-17-5-8-20(36-23(25,26)27)16(11-17)13-29-22-30-14-19(33(34)35)21(31-22)28-12-15-3-6-18(7-4-15)32-9-1-2-10-32;1-28-16-6-7-20-9-13(16)10-22-18-23-11-15(25(26)27)17(24-18)21-8-12-2-4-14(19)5-3-12;1-28-17-13(3-2-8-20-17)10-22-18-23-11-15(25(26)27)16(24-18)21-9-12-4-6-14(19)7-5-12;18-13-8-20-15(26)5-11(13)7-22-17-23-9-14(25(27)28)16(24-17)21-6-10-1-3-12(19)4-2-10/h5,8,11,14-15,18H,1-4,6-7,9-10,12-13H2,(H2,28,29,30,31);6-7,9,11-12,14H,2-5,8,10,19H2,1H3,(H2,21,22,23,24);2-3,8,11-12,14H,4-7,9-10,19H2,1H3,(H2,21,22,23,24);5,8-10,12H,1-4,6-7,19H2,(H,20,26)(H2,21,22,23,24)
• InChIKey: RAHSQPZCNAMQQP-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 539.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1711.71
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

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 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (CID 160569052) is 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is COc1ccncc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.COc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3cc(=O)[nH]cc3Cl)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1.

What is the InChIKey of 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

The InChIKey is RAHSQPZCNAMQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O3.2C18H25N7O3.C17H22ClN7O3/c24-17-5-8-20(36-23(25,26)27)16(11-17)13-29-22-30-14-19(33(34)35)21(31-22)28-12-15-3-6-18(7-4-15)32-9-1-2-10-32;1-28-16-6-7-20-9-13(16)10-22-18-23-11-15(25(26)27)17(24-18)21-8-12-2-4-14(19)5-3-12;1-28-17-13(3-2-8-20-17)10-22-18-23-11-15(25(26)27)16(24-18)21-9-12-4-6-14(19)7-5-12;18-13-8-20-15(26)5-11(13)7-22-17-23-9-14(25(27)28)16(24-17)21-6-10-1-3-12(19)4-2-10/h5,8,11,14-15,18H,1-4,6-7,9-10,12-13H2,(H2,28,29,30,31);6-7,9,11-12,14H,2-5,8,10,19H2,1H3,(H2,21,22,23,24);2-3,8,11-12,14H,4-7,9-10,19H2,1H3,(H2,21,22,23,24);5,8-10,12H,1-4,6-7,19H2,(H,20,26)(H2,21,22,23,24).

What are the key properties of 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 1711.71 g/mol, XLogP of 12.54, 32 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160569052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).