4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol

C89H129Cl2FN32O12 — CID 157421401

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 157421401) has the molecular formula C89H129Cl2FN32O12 and a molecular weight of 1929.13 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol
• PubChem CID: 157421401
• Molecular Formula: C89H129Cl2FN32O12
• Molecular Weight: 1929.13 g/mol
• Exact Mass: 1926.98
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol
• SMILES: Cc1ccc(F)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NC[C@H]3CCC[C@@H](O)C3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NC[C@H]3CCC[C@H](O)C3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccnc3Cl)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cnccc3Cl)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C19H25FN6O2.2C18H30N6O3.2C17H22ClN7O2/c1-12-2-5-15(20)8-14(12)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-3-6-16(21)7-4-13;2*19-14-6-4-12(5-7-14)9-20-17-16(24(26)27)11-22-18(23-17)21-10-13-2-1-3-15(25)8-13;18-14-5-6-20-8-12(14)9-22-17-23-10-15(25(26)27)16(24-17)21-7-11-1-3-13(19)4-2-11;18-15-12(2-1-7-20-15)9-22-17-23-10-14(25(26)27)16(24-17)21-8-11-3-5-13(19)6-4-11/h2,5,8,11,13,16H,3-4,6-7,9-10,21H2,1H3,(H2,22,23,24,25);2*11-15,25H,1-10,19H2,(H2,20,21,22,23);5-6,8,10-11,13H,1-4,7,9,19H2,(H2,21,22,23,24);1-2,7,10-11,13H,3-6,8-9,19H2,(H2,21,22,23,24)/t;12?,13-,14?,15+;12?,13-,14?,15-;;/m.00../s1
• InChIKey: BPLHXMJUUUMTLC-DKXZDQHHSA-N
• XLogP: 13.88
• TPSA: 661.24 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1929.13
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol (CID 157421401) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol is Cc1ccc(F)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NC[C@H]3CCC[C@@H](O)C3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NC[C@H]3CCC[C@H](O)C3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccnc3Cl)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cnccc3Cl)ncc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?

The InChIKey is BPLHXMJUUUMTLC-DKXZDQHHSA-N. The full InChI is InChI=1S/C19H25FN6O2.2C18H30N6O3.2C17H22ClN7O2/c1-12-2-5-15(20)8-14(12)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-3-6-16(21)7-4-13;2*19-14-6-4-12(5-7-14)9-20-17-16(24(26)27)11-22-18(23-17)21-10-13-2-1-3-15(25)8-13;18-14-5-6-20-8-12(14)9-22-17-23-10-15(25(26)27)16(24-17)21-7-11-1-3-13(19)4-2-11;18-15-12(2-1-7-20-15)9-22-17-23-10-14(25(26)27)16(24-17)21-8-11-3-5-13(19)6-4-11/h2,5,8,11,13,16H,3-4,6-7,9-10,21H2,1H3,(H2,22,23,24,25);2*11-15,25H,1-10,19H2,(H2,20,21,22,23);5-6,8,10-11,13H,1-4,7,9,19H2,(H2,21,22,23,24);1-2,7,10-11,13H,3-6,8-9,19H2,(H2,21,22,23,24)/t;12?,13-,14?,15+;12?,13-,14?,15-;;/m.00../s1.

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 1929.13 g/mol, XLogP of 13.88, 35 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 157421401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).