4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol

C90H110F12N24O10S — CID 162171008

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol
SMILESNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C(F)(F)F)CC1.Nc1ccccc1Sc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H29N7O2S.C23H29F3N6O4.C23H29F3N6O3.C20H23F6N5O/c25-18-11-9-16(10-12-18)13-27-23-20(31(32)33)15-29-24(30-23)28-14-17-5-1-3-7-21(17)34-22-8-4-2-6-19(22)26;24-23(25,26)36-20-4-2-1-3-16(20)12-28-22-29-13-19(32(34)35)21(30-22)27-11-15-5-7-17(8-6-15)31-10-9-18(33)14-31;24-23(25,26)35-20-6-2-1-5-17(20)14-28-22-29-15-19(32(33)34)21(30-22)27-13-16-7-9-18(10-8-16)31-11-3-4-12-31;21-19(22,23)15-11-30-18(31-17(15)28-9-12-5-7-14(27)8-6-12)29-10-13-3-1-2-4-16(13)32-20(24,25)26/h1-8,15-16,18H,9-14,25-26H2,(H2,27,28,29,30);1-4,13,15,17-18,33H,5-12,14H2,(H2,27,28,29,30);1-2,5-6,15-16,18H,3-4,7-14H2,(H2,27,28,29,30);1-4,11-12,14H,5-10,27H2,(H2,28,29,30,31)
InChIKeyZNUBVEDLCGGYGC-UHFFFAOYSA-N
MW1948.07 g/mol
LogP18.49
Rot. Bonds34

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol

4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol (PubChem CID 162171008) has the molecular formula C90H110F12N24O10S and a molecular weight of 1948.07 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol
PubChem CID162171008
Molecular FormulaC90H110F12N24O10S
Molecular Weight1948.07 g/mol
Exact Mass1946.84
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol
SMILESNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C(F)(F)F)CC1.Nc1ccccc1Sc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H29N7O2S.C23H29F3N6O4.C23H29F3N6O3.C20H23F6N5O/c25-18-11-9-16(10-12-18)13-27-23-20(31(32)33)15-29-24(30-23)28-14-17-5-1-3-7-21(17)34-22-8-4-2-6-19(22)26;24-23(25,26)36-20-4-2-1-3-16(20)12-28-22-29-13-19(32(34)35)21(30-22)27-11-15-5-7-17(8-6-15)31-10-9-18(33)14-31;24-23(25,26)35-20-6-2-1-5-17(20)14-28-22-29-15-19(32(33)34)21(30-22)27-13-16-7-9-18(10-8-16)31-11-3-4-12-31;21-19(22,23)15-11-30-18(31-17(15)28-9-12-5-7-14(27)8-6-12)29-10-13-3-1-2-4-16(13)32-20(24,25)26/h1-8,15-16,18H,9-14,25-26H2,(H2,27,28,29,30);1-4,13,15,17-18,33H,5-12,14H2,(H2,27,28,29,30);1-2,5-6,15-16,18H,3-4,7-14H2,(H2,27,28,29,30);1-4,11-12,14H,5-10,27H2,(H2,28,29,30,31)
InChIKeyZNUBVEDLCGGYGC-UHFFFAOYSA-N
XLogP18.49
TPSA461.24 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.07
LogP ≤ 518.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol (CID 162171008) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol is NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C(F)(F)F)CC1.Nc1ccccc1Sc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is ZNUBVEDLCGGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S.C23H29F3N6O4.C23H29F3N6O3.C20H23F6N5O/c25-18-11-9-16(10-12-18)13-27-23-20(31(32)33)15-29-24(30-23)28-14-17-5-1-3-7-21(17)34-22-8-4-2-6-19(22)26;24-23(25,26)36-20-4-2-1-3-16(20)12-28-22-29-13-19(32(34)35)21(30-22)27-11-15-5-7-17(8-6-15)31-10-9-18(33)14-31;24-23(25,26)35-20-6-2-1-5-17(20)14-28-22-29-15-19(32(33)34)21(30-22)27-13-16-7-9-18(10-8-16)31-11-3-4-12-31;21-19(22,23)15-11-30-18(31-17(15)28-9-12-5-7-14(27)8-6-12)29-10-13-3-1-2-4-16(13)32-20(24,25)26/h1-8,15-16,18H,9-14,25-26H2,(H2,27,28,29,30);1-4,13,15,17-18,33H,5-12,14H2,(H2,27,28,29,30);1-2,5-6,15-16,18H,3-4,7-14H2,(H2,27,28,29,30);1-4,11-12,14H,5-10,27H2,(H2,28,29,30,31).
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol?
4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 1948.07 g/mol, XLogP of 18.49, 34 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 162171008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).