6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C95H102Cl4F6N16O11S2 — CID 159022005

IUPAC6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Cl)c1.CC(C)(C)OC(=O)CCSCc1cccc(C(=O)O)c1.Clc1cc(Cl)ncn1.Nc1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H22F3N5O2.C23H24F3N5.C15H15ClN4O2.C15H19ClO3S.C15H20O4S.C4H2Cl2N2/c24-23(25,26)17-6-4-5-16(11-17)14-27-22-13-20(28-15-29-22)19-12-18(7-8-21(19)31(32)33)30-9-2-1-3-10-30;24-23(25,26)17-6-4-5-16(11-17)14-28-22-13-21(29-15-30-22)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19;1-15(2,3)19-13(17)7-8-20-10-11-5-4-6-12(9-11)14(16)18;1-15(2,3)19-13(16)7-8-20-10-11-5-4-6-12(9-11)14(17)18;5-3-1-4(6)8-2-7-3/h4-8,11-13,15H,1-3,9-10,14H2,(H,27,28,29);4-8,11-13,15H,1-3,9-10,14,27H2,(H,28,29,30);4-5,8-10H,1-3,6-7H2;4-6,9H,7-8,10H2,1-3H3;4-6,9H,7-8,10H2,1-3H3,(H,17,18);1-2H
InChIKeyJTUVMKNYFPIAFH-UHFFFAOYSA-N
MW1963.90 g/mol
LogP23.88
Rot. Bonds26

About 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 159022005) has the molecular formula C95H102Cl4F6N16O11S2 and a molecular weight of 1963.90 g/mol. Its IUPAC name is 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID159022005
Molecular FormulaC95H102Cl4F6N16O11S2
Molecular Weight1963.90 g/mol
Exact Mass1960.60
IUPAC Name6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Cl)c1.CC(C)(C)OC(=O)CCSCc1cccc(C(=O)O)c1.Clc1cc(Cl)ncn1.Nc1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H22F3N5O2.C23H24F3N5.C15H15ClN4O2.C15H19ClO3S.C15H20O4S.C4H2Cl2N2/c24-23(25,26)17-6-4-5-16(11-17)14-27-22-13-20(28-15-29-22)19-12-18(7-8-21(19)31(32)33)30-9-2-1-3-10-30;24-23(25,26)17-6-4-5-16(11-17)14-28-22-13-21(29-15-30-22)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19;1-15(2,3)19-13(17)7-8-20-10-11-5-4-6-12(9-11)14(16)18;1-15(2,3)19-13(16)7-8-20-10-11-5-4-6-12(9-11)14(17)18;5-3-1-4(6)8-2-7-3/h4-8,11-13,15H,1-3,9-10,14H2,(H,27,28,29);4-8,11-13,15H,1-3,9-10,14,27H2,(H,28,29,30);4-5,8-10H,1-3,6-7H2;4-6,9H,7-8,10H2,1-3H3;4-6,9H,7-8,10H2,1-3H3,(H,17,18);1-2H
InChIKeyJTUVMKNYFPIAFH-UHFFFAOYSA-N
XLogP23.88
TPSA356.17 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001963.90
LogP ≤ 523.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine with MolForge

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Related Compounds

4-Chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 157086119
6-(2-amino-5-piperidin-1-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 157637931
Tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline
CID 158670025
tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 160031884
6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 161442896
tert-butyl (3-carbonochloridoylphenyl)methylsulfanylformate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[(2-methylpropan-2-yl)oxycarbonylsulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 161763479
6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 159947335

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 159022005) is 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Cl)c1.CC(C)(C)OC(=O)CCSCc1cccc(C(=O)O)c1.Clc1cc(Cl)ncn1.Nc1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is JTUVMKNYFPIAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2.C23H24F3N5.C15H15ClN4O2.C15H19ClO3S.C15H20O4S.C4H2Cl2N2/c24-23(25,26)17-6-4-5-16(11-17)14-27-22-13-20(28-15-29-22)19-12-18(7-8-21(19)31(32)33)30-9-2-1-3-10-30;24-23(25,26)17-6-4-5-16(11-17)14-28-22-13-21(29-15-30-22)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19;1-15(2,3)19-13(17)7-8-20-10-11-5-4-6-12(9-11)14(16)18;1-15(2,3)19-13(16)7-8-20-10-11-5-4-6-12(9-11)14(17)18;5-3-1-4(6)8-2-7-3/h4-8,11-13,15H,1-3,9-10,14H2,(H,27,28,29);4-8,11-13,15H,1-3,9-10,14,27H2,(H,28,29,30);4-5,8-10H,1-3,6-7H2;4-6,9H,7-8,10H2,1-3H3;4-6,9H,7-8,10H2,1-3H3,(H,17,18);1-2H.
What are the key properties of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 1963.90 g/mol, XLogP of 23.88, 26 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 159022005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).