2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C89H116BrF11N24O9 — CID 161227766

About 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 161227766) has the molecular formula C89H116BrF11N24O9 and a molecular weight of 1954.95 g/mol. Its IUPAC name is 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 161227766
• Molecular Formula: C89H116BrF11N24O9
• Molecular Weight: 1954.95 g/mol
• Exact Mass: 1952.84
• IUPAC Name: 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: CCN(CC)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CCN(CC)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.Cc1c(Br)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(NCC(F)F)CC2)n1
• InChI: InChI=1S/2C23H31F3N6O3.C22H27F3N6O.C21H27BrF2N6O2/c2*1-3-31(4-2)18-11-9-16(10-12-18)13-27-21-19(32(33)34)15-29-22(30-21)28-14-17-7-5-6-8-20(17)35-23(24,25)26;1-2-27-18-9-7-15(8-10-18)12-28-20-17(11-26)14-30-21(31-20)29-13-16-5-3-4-6-19(16)32-22(23,24)25;1-13-15(3-2-4-17(13)22)10-27-21-28-11-18(30(31)32)20(29-21)26-9-14-5-7-16(8-6-14)25-12-19(23)24/h2*5-8,15-16,18H,3-4,9-14H2,1-2H3,(H2,27,28,29,30);3-6,14-15,18,27H,2,7-10,12-13H2,1H3,(H2,28,29,30,31);2-4,11,14,16,19,25H,5-10,12H2,1H3,(H2,26,27,28,29)
• InChIKey: UYIRXNFVMXDJOV-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 410.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1954.95
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	10
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 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 161227766) is 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CCN(CC)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CCN(CC)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.Cc1c(Br)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(NCC(F)F)CC2)n1.

What is the InChIKey of 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The InChIKey is UYIRXNFVMXDJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H31F3N6O3.C22H27F3N6O.C21H27BrF2N6O2/c2*1-3-31(4-2)18-11-9-16(10-12-18)13-27-21-19(32(33)34)15-29-22(30-21)28-14-17-7-5-6-8-20(17)35-23(24,25)26;1-2-27-18-9-7-15(8-10-18)12-28-20-17(11-26)14-30-21(31-20)29-13-16-5-3-4-6-19(16)32-22(23,24)25;1-13-15(3-2-4-17(13)22)10-27-21-28-11-18(30(31)32)20(29-21)26-9-14-5-7-16(8-6-14)25-12-19(23)24/h2*5-8,15-16,18H,3-4,9-14H2,1-2H3,(H2,27,28,29,30);3-6,14-15,18,27H,2,7-10,12-13H2,1H3,(H2,28,29,30,31);2-4,11,14,16,19,25H,5-10,12H2,1H3,(H2,26,27,28,29).

What are the key properties of 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 1954.95 g/mol, XLogP of 19.75, 41 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3-bromo-2-methylphenyl)methyl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine;bis(4-N-[[4-(diethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine);4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161227766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).