acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol

C83H94Cl5F8N15O13S2 — CID 159395497

IUPACacetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol
SMILESCC(=O)OC(C)=O.ClCCl.FCCCc1ccc(Nc2nc(Cl)ncc2F)cc1.FCCCc1ccccc1.Fc1cnc(Cl)nc1Cl.NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(CCCF)cc3)n2)cc1.Nc1ccc(CCCF)cc1.Nc1ccc(S(N)(=O)=O)cc1.O=[N+]([O-])O.O=[N+]([O-])c1ccc(CCCF)cc1.OCCCc1ccccc1
InChIInChI=1S/C19H19F2N5O2S.C13H12ClF2N3.C9H10FNO2.C9H12FN.C9H11F.C9H12O.C6H8N2O2S.C4HCl2FN2.C4H6O3.CH2Cl2.HNO3/c20-11-1-2-13-3-5-14(6-4-13)24-18-17(21)12-23-19(26-18)25-15-7-9-16(10-8-15)29(22,27)28;14-13-17-8-11(16)12(19-13)18-10-5-3-9(4-6-10)2-1-7-15;10-7-1-2-8-3-5-9(6-4-8)11(12)13;10-7-1-2-8-3-5-9(11)6-4-8;2*10-8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(4-2-5)11(8,9)10;5-3-2(7)1-8-4(6)9-3;1-3(5)7-4(2)6;2-1-3;2-1(3)4/h3-10,12H,1-2,11H2,(H2,22,27,28)(H2,23,24,25,26);3-6,8H,1-2,7H2,(H,17,18,19);3-6H,1-2,7H2;3-6H,1-2,7,11H2;1-3,5-6H,4,7-8H2;1-3,5-6,10H,4,7-8H2;1-4H,7H2,(H2,8,9,10);1H;1-2H3;1H2;(H,2,3,4)
InChIKeyVMHVMDZUSYRXAP-UHFFFAOYSA-N
MW1903.14 g/mol
LogP19.44
Rot. Bonds27

About acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol

acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol (PubChem CID 159395497) has the molecular formula C83H94Cl5F8N15O13S2 and a molecular weight of 1903.14 g/mol. Its IUPAC name is acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol.

Molecular Properties

Compound Nameacetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol
PubChem CID159395497
Molecular FormulaC83H94Cl5F8N15O13S2
Molecular Weight1903.14 g/mol
Exact Mass1899.49
IUPAC Nameacetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol
SMILESCC(=O)OC(C)=O.ClCCl.FCCCc1ccc(Nc2nc(Cl)ncc2F)cc1.FCCCc1ccccc1.Fc1cnc(Cl)nc1Cl.NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(CCCF)cc3)n2)cc1.Nc1ccc(CCCF)cc1.Nc1ccc(S(N)(=O)=O)cc1.O=[N+]([O-])O.O=[N+]([O-])c1ccc(CCCF)cc1.OCCCc1ccccc1
InChIInChI=1S/C19H19F2N5O2S.C13H12ClF2N3.C9H10FNO2.C9H12FN.C9H11F.C9H12O.C6H8N2O2S.C4HCl2FN2.C4H6O3.CH2Cl2.HNO3/c20-11-1-2-13-3-5-14(6-4-13)24-18-17(21)12-23-19(26-18)25-15-7-9-16(10-8-15)29(22,27)28;14-13-17-8-11(16)12(19-13)18-10-5-3-9(4-6-10)2-1-7-15;10-7-1-2-8-3-5-9(6-4-8)11(12)13;10-7-1-2-8-3-5-9(11)6-4-8;2*10-8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(4-2-5)11(8,9)10;5-3-2(7)1-8-4(6)9-3;1-3(5)7-4(2)6;2-1-3;2-1(3)4/h3-10,12H,1-2,11H2,(H2,22,27,28)(H2,23,24,25,26);3-6,8H,1-2,7H2,(H,17,18,19);3-6H,1-2,7H2;3-6H,1-2,7,11H2;1-3,5-6H,4,7-8H2;1-3,5-6,10H,4,7-8H2;1-4H,7H2,(H2,8,9,10);1H;1-2H3;1H2;(H,2,3,4)
InChIKeyVMHVMDZUSYRXAP-UHFFFAOYSA-N
XLogP19.44
TPSA455.90 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001903.14
LogP ≤ 519.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol with MolForge

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Related Compounds

4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87757838
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
CID 68872226
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68872282
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
N-[[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 24743644
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol?
The IUPAC name of acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol (CID 159395497) is acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol.
What is the SMILES notation for acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol?
The canonical SMILES for acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol is CC(=O)OC(C)=O.ClCCl.FCCCc1ccc(Nc2nc(Cl)ncc2F)cc1.FCCCc1ccccc1.Fc1cnc(Cl)nc1Cl.NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(CCCF)cc3)n2)cc1.Nc1ccc(CCCF)cc1.Nc1ccc(S(N)(=O)=O)cc1.O=[N+]([O-])O.O=[N+]([O-])c1ccc(CCCF)cc1.OCCCc1ccccc1.
What is the InChIKey of acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol?
The InChIKey is VMHVMDZUSYRXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S.C13H12ClF2N3.C9H10FNO2.C9H12FN.C9H11F.C9H12O.C6H8N2O2S.C4HCl2FN2.C4H6O3.CH2Cl2.HNO3/c20-11-1-2-13-3-5-14(6-4-13)24-18-17(21)12-23-19(26-18)25-15-7-9-16(10-8-15)29(22,27)28;14-13-17-8-11(16)12(19-13)18-10-5-3-9(4-6-10)2-1-7-15;10-7-1-2-8-3-5-9(6-4-8)11(12)13;10-7-1-2-8-3-5-9(11)6-4-8;2*10-8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(4-2-5)11(8,9)10;5-3-2(7)1-8-4(6)9-3;1-3(5)7-4(2)6;2-1-3;2-1(3)4/h3-10,12H,1-2,11H2,(H2,22,27,28)(H2,23,24,25,26);3-6,8H,1-2,7H2,(H,17,18,19);3-6H,1-2,7H2;3-6H,1-2,7,11H2;1-3,5-6H,4,7-8H2;1-3,5-6,10H,4,7-8H2;1-4H,7H2,(H2,8,9,10);1H;1-2H3;1H2;(H,2,3,4).
What are the key properties of acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol?
acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol has a molecular weight of 1903.14 g/mol, XLogP of 19.44, 27 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol is sourced from PubChem (CID 159395497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).