2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine

C76H97ClF4N24O9 — CID 158034325

IUPAC2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
SMILESNC1CCC(CNc2nc(NCC(=O)c3ccccc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3cccc(Cl)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(C(F)(F)F)c3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25ClN6O2.C19H22F4N6O2.C19H24N6O3.C19H26N6O2/c20-15-3-1-2-13(10-15)8-9-22-19-24-12-17(26(27)28)18(25-19)23-11-14-4-6-16(21)7-5-14;20-16-12(2-1-3-14(16)19(21,22)23)9-26-18-27-10-15(29(30)31)17(28-18)25-8-11-4-6-13(24)7-5-11;20-15-8-6-13(7-9-15)10-21-18-16(25(27)28)11-22-19(24-18)23-12-17(26)14-4-2-1-3-5-14;20-16-8-6-15(7-9-16)12-22-18-17(25(26)27)13-23-19(24-18)21-11-10-14-4-2-1-3-5-14/h1-3,10,12,14,16H,4-9,11,21H2,(H2,22,23,24,25);1-3,10-11,13H,4-9,24H2,(H2,25,26,27,28);1-5,11,13,15H,6-10,12,20H2,(H2,21,22,23,24);1-5,13,15-16H,6-12,20H2,(H2,21,22,23,24)
InChIKeyFHOFPPNHACELCM-UHFFFAOYSA-N
MW1602.22 g/mol
LogP13.28
Rot. Bonds31

About 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine

2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine (PubChem CID 158034325) has the molecular formula C76H97ClF4N24O9 and a molecular weight of 1602.22 g/mol. Its IUPAC name is 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
PubChem CID158034325
Molecular FormulaC76H97ClF4N24O9
Molecular Weight1602.22 g/mol
Exact Mass1600.75
IUPAC Name2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
SMILESNC1CCC(CNc2nc(NCC(=O)c3ccccc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3cccc(Cl)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(C(F)(F)F)c3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25ClN6O2.C19H22F4N6O2.C19H24N6O3.C19H26N6O2/c20-15-3-1-2-13(10-15)8-9-22-19-24-12-17(26(27)28)18(25-19)23-11-14-4-6-16(21)7-5-14;20-16-12(2-1-3-14(16)19(21,22)23)9-26-18-27-10-15(29(30)31)17(28-18)25-8-11-4-6-13(24)7-5-11;20-15-8-6-13(7-9-15)10-21-18-16(25(27)28)11-22-19(24-18)23-12-17(26)14-4-2-1-3-5-14;20-16-8-6-15(7-9-16)12-22-18-17(25(26)27)13-23-19(24-18)21-11-10-14-4-2-1-3-5-14/h1-3,10,12,14,16H,4-9,11,21H2,(H2,22,23,24,25);1-3,10-11,13H,4-9,24H2,(H2,25,26,27,28);1-5,11,13,15H,6-10,12,20H2,(H2,21,22,23,24);1-5,13,15-16H,6-12,20H2,(H2,21,22,23,24)
InChIKeyFHOFPPNHACELCM-UHFFFAOYSA-N
XLogP13.28
TPSA493.07 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001602.22
LogP ≤ 513.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;1-[3-(trifluoromethyl)phenyl]ethanamine;1-[3-(trifluoromethyl)phenyl]ethanone
CID 158093629
6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;3-(trifluoromethyl)benzamide;1-[3-(trifluoromethyl)phenyl]ethanone
CID 161792599
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 157646740
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 158547085
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 160617634
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-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 160805745
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 161606559

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine (CID 158034325) is 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine is NC1CCC(CNc2nc(NCC(=O)c3ccccc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3cccc(Cl)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(C(F)(F)F)c3F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The InChIKey is FHOFPPNHACELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2.C19H22F4N6O2.C19H24N6O3.C19H26N6O2/c20-15-3-1-2-13(10-15)8-9-22-19-24-12-17(26(27)28)18(25-19)23-11-14-4-6-16(21)7-5-14;20-16-12(2-1-3-14(16)19(21,22)23)9-26-18-27-10-15(29(30)31)17(28-18)25-8-11-4-6-13(24)7-5-11;20-15-8-6-13(7-9-15)10-21-18-16(25(27)28)11-22-19(24-18)23-12-17(26)14-4-2-1-3-5-14;20-16-8-6-15(7-9-16)12-22-18-17(25(26)27)13-23-19(24-18)21-11-10-14-4-2-1-3-5-14/h1-3,10,12,14,16H,4-9,11,21H2,(H2,22,23,24,25);1-3,10-11,13H,4-9,24H2,(H2,25,26,27,28);1-5,11,13,15H,6-10,12,20H2,(H2,21,22,23,24);1-5,13,15-16H,6-12,20H2,(H2,21,22,23,24).
What are the key properties of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine has a molecular weight of 1602.22 g/mol, XLogP of 13.28, 31 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-phenylethanone;4-N-[(4-aminocyclohexyl)methyl]-2-N-[2-(3-chlorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158034325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).