3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C75H93ClF8N24O10 — CID 158608094

About 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 158608094) has the molecular formula C75H93ClF8N24O10 and a molecular weight of 1678.16 g/mol. Its IUPAC name is 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
• PubChem CID: 158608094
• Molecular Formula: C75H93ClF8N24O10
• Molecular Weight: 1678.16 g/mol
• Exact Mass: 1676.71
• IUPAC Name: 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
• SMILES: COc1ccc(Cl)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccc(F)c(C(F)(F)F)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)cc3C(F)(F)F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(O)c3)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C19H25ClN6O3.2C19H22F4N6O2.C18H24N6O3/c1-29-17-7-4-14(20)8-13(17)10-23-19-24-11-16(26(27)28)18(25-19)22-9-12-2-5-15(21)6-3-12;20-13-4-3-12(15(7-13)19(21,22)23)9-26-18-27-10-16(29(30)31)17(28-18)25-8-11-1-5-14(24)6-2-11;20-15-6-3-12(7-14(15)19(21,22)23)9-26-18-27-10-16(29(30)31)17(28-18)25-8-11-1-4-13(24)5-2-11;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/h4,7-8,11-12,15H,2-3,5-6,9-10,21H2,1H3,(H2,22,23,24,25);3-4,7,10-11,14H,1-2,5-6,8-9,24H2,(H2,25,26,27,28);3,6-7,10-11,13H,1-2,4-5,8-9,24H2,(H2,25,26,27,28);1-3,8,11-12,14,25H,4-7,9-10,19H2,(H2,20,21,22,23)
• InChIKey: HWMHSJSTYXTSBE-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 505.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.16
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

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 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?

The IUPAC name of 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 158608094) is 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

What is the SMILES notation for 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?

The canonical SMILES for 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is COc1ccc(Cl)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccc(F)c(C(F)(F)F)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)cc3C(F)(F)F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(O)c3)ncc2[N+](=O)[O-])CC1.

What is the InChIKey of 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?

The InChIKey is HWMHSJSTYXTSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O3.2C19H22F4N6O2.C18H24N6O3/c1-29-17-7-4-14(20)8-13(17)10-23-19-24-11-16(26(27)28)18(25-19)22-9-12-2-5-15(21)6-3-12;20-13-4-3-12(15(7-13)19(21,22)23)9-26-18-27-10-16(29(30)31)17(28-18)25-8-11-1-5-14(24)6-2-11;20-15-6-3-12(7-14(15)19(21,22)23)9-26-18-27-10-16(29(30)31)17(28-18)25-8-11-1-4-13(24)5-2-11;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/h4,7-8,11-12,15H,2-3,5-6,9-10,21H2,1H3,(H2,22,23,24,25);3-4,7,10-11,14H,1-2,5-6,8-9,24H2,(H2,25,26,27,28);3,6-7,10-11,13H,1-2,4-5,8-9,24H2,(H2,25,26,27,28);1-3,8,11-12,14,25H,4-7,9-10,19H2,(H2,20,21,22,23).

What are the key properties of 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?

3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 1678.16 g/mol, XLogP of 14.39, 29 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 158608094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).