4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine

C79H99ClF4N24O9S — CID 157453231

IUPAC4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(F)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl.NC1CCC(CNc2nc(NCCc3ccc(O)cc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc4ccccc34)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N6O2.C19H24ClFN6O2.C19H23F3N6O2S.C19H26N6O3/c23-18-10-8-15(9-11-18)12-24-21-20(28(29)30)14-26-22(27-21)25-13-17-6-3-5-16-4-1-2-7-19(16)17;1-11-2-7-15(21)14(17(11)20)9-24-19-25-10-16(27(28)29)18(26-19)23-8-12-3-5-13(22)6-4-12;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;20-15-5-1-14(2-6-15)11-22-18-17(25(27)28)12-23-19(24-18)21-10-9-13-3-7-16(26)8-4-13/h1-7,14-15,18H,8-13,23H2,(H2,24,25,26,27);2,7,10,12-13H,3-6,8-9,22H2,1H3,(H2,23,24,25,26);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);3-4,7-8,12,14-15,26H,1-2,5-6,9-11,20H2,(H2,21,22,23,24)
InChIKeyBTATWTDXXXCOOI-UHFFFAOYSA-N
MW1672.33 g/mol
LogP15.32
Rot. Bonds30

About 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine

4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 157453231) has the molecular formula C79H99ClF4N24O9S and a molecular weight of 1672.33 g/mol. Its IUPAC name is 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID157453231
Molecular FormulaC79H99ClF4N24O9S
Molecular Weight1672.33 g/mol
Exact Mass1670.74
IUPAC Name4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(F)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl.NC1CCC(CNc2nc(NCCc3ccc(O)cc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc4ccccc34)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N6O2.C19H24ClFN6O2.C19H23F3N6O2S.C19H26N6O3/c23-18-10-8-15(9-11-18)12-24-21-20(28(29)30)14-26-22(27-21)25-13-17-6-3-5-16-4-1-2-7-19(16)17;1-11-2-7-15(21)14(17(11)20)9-24-19-25-10-16(27(28)29)18(26-19)23-8-12-3-5-13(22)6-4-12;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;20-15-5-1-14(2-6-15)11-22-18-17(25(27)28)12-23-19(24-18)21-10-9-13-3-7-16(26)8-4-13/h1-7,14-15,18H,8-13,23H2,(H2,24,25,26,27);2,7,10,12-13H,3-6,8-9,22H2,1H3,(H2,23,24,25,26);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);3-4,7-8,12,14-15,26H,1-2,5-6,9-11,20H2,(H2,21,22,23,24)
InChIKeyBTATWTDXXXCOOI-UHFFFAOYSA-N
XLogP15.32
TPSA496.23 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001672.33
LogP ≤ 515.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 158107142

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 157453231) is 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine is Cc1ccc(F)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl.NC1CCC(CNc2nc(NCCc3ccc(O)cc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc4ccccc34)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is BTATWTDXXXCOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2.C19H24ClFN6O2.C19H23F3N6O2S.C19H26N6O3/c23-18-10-8-15(9-11-18)12-24-21-20(28(29)30)14-26-22(27-21)25-13-17-6-3-5-16-4-1-2-7-19(16)17;1-11-2-7-15(21)14(17(11)20)9-24-19-25-10-16(27(28)29)18(26-19)23-8-12-3-5-13(22)6-4-12;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;20-15-5-1-14(2-6-15)11-22-18-17(25(27)28)12-23-19(24-18)21-10-9-13-3-7-16(26)8-4-13/h1-7,14-15,18H,8-13,23H2,(H2,24,25,26,27);2,7,10,12-13H,3-6,8-9,22H2,1H3,(H2,23,24,25,26);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);3-4,7-8,12,14-15,26H,1-2,5-6,9-11,20H2,(H2,21,22,23,24).
What are the key properties of 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1672.33 g/mol, XLogP of 15.32, 30 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]ethyl]phenol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(naphthalen-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157453231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).