4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine

C63H98BCl3N18O12 — CID 160561871

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine (PubChem CID 160561871) has the molecular formula C63H98BCl3N18O12 and a molecular weight of 1416.76 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine
• PubChem CID: 160561871
• Molecular Formula: C63H98BCl3N18O12
• Molecular Weight: 1416.76 g/mol
• Exact Mass: 1414.68
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine
• SMILES: C.C.C.C.CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NCc1cccnc1.ClCCl.NC1CCC(CNc2nc(NCc3ccc[n+]([O-])c3)ncc2[N+](=O)[O-])CC1.NCc1ccc[n+]([O-])c1.NCc1cccnc1.O=BC#CO
• InChI: InChI=1S/C17H23N7O3.C16H24ClN5O4.C11H16N2O2.C6H8N2O.C6H8N2.C2HBO2.CH2Cl2.4CH4/c18-14-5-3-12(4-6-14)8-19-16-15(24(26)27)10-21-17(22-16)20-9-13-2-1-7-23(25)11-13;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9;7-4-6-2-1-3-8(9)5-6;7-4-6-2-1-3-8-5-6;4-2-1-3-5;2-1-3;;;;/h1-2,7,10-12,14H,3-6,8-9,18H2,(H2,19,20,21,22);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);4-7H,8H2,1-3H3,(H,13,14);1-3,5H,4,7H2;1-3,5H,4,7H2;4H;1H2;4*1H4
• InChIKey: QZKNYEPXBKELSB-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 445.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1416.76
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine (CID 160561871) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine is C.C.C.C.CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NCc1cccnc1.ClCCl.NC1CCC(CNc2nc(NCc3ccc[n+]([O-])c3)ncc2[N+](=O)[O-])CC1.NCc1ccc[n+]([O-])c1.NCc1cccnc1.O=BC#CO.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine?

The InChIKey is QZKNYEPXBKELSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3.C16H24ClN5O4.C11H16N2O2.C6H8N2O.C6H8N2.C2HBO2.CH2Cl2.4CH4/c18-14-5-3-12(4-6-14)8-19-16-15(24(26)27)10-21-17(22-16)20-9-13-2-1-7-23(25)11-13;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9;7-4-6-2-1-3-8(9)5-6;7-4-6-2-1-3-8-5-6;4-2-1-3-5;2-1-3;;;;/h1-2,7,10-12,14H,3-6,8-9,18H2,(H2,19,20,21,22);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);4-7H,8H2,1-3H3,(H,13,14);1-3,5H,4,7H2;1-3,5H,4,7H2;4H;1H2;4*1H4.

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine?

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine has a molecular weight of 1416.76 g/mol, XLogP of 10.81, 16 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine is sourced from PubChem (CID 160561871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).