4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine

C106H116ClF3N27O16S3-3 — CID 157235002

IUPAC4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc(Nc2ccnc(Cl)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1.Nc1ccc(N)cc1.Nc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1.O=C(Cc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H22F3N5O4S.C21H24N6O4S.C16H16N6O2S.C15H17ClN4O2.2C11H16N2O2.C6H8N2/c27-26(28,29)38-23-10-6-18(7-11-23)15-22(35)14-17-4-8-19(9-5-17)31-24-12-13-30-25(33-24)32-20-2-1-3-21(16-20)34-39(36)37;1-21(2,3)31-20(28)25-15-9-7-14(8-10-15)23-18-11-12-22-19(26-18)24-16-5-4-6-17(13-16)27-32(29)30;17-11-4-6-12(7-5-11)19-15-8-9-18-16(21-15)20-13-2-1-3-14(10-13)22-25(23)24;1-15(2,3)22-14(21)19-11-6-4-10(5-7-11)18-12-8-9-17-13(16)20-12;2*1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;7-5-1-2-6(8)4-3-5/h1-13,16,34H,14-15H2,(H,36,37)(H2,30,31,32,33);4-13,27H,1-3H3,(H,25,28)(H,29,30)(H2,22,23,24,26);1-10,22H,17H2,(H,23,24)(H2,18,19,20,21);4-9H,1-3H3,(H,19,21)(H,17,18,20);2*4-7H,12H2,1-3H3,(H,13,14);1-4H,7-8H2/p-3
InChIKeyMUYRGQQSDLEIBH-UHFFFAOYSA-K
MW2212.91 g/mol
LogP22.99
Rot. Bonds29

About 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine

4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 157235002) has the molecular formula C106H116ClF3N27O16S3-3 and a molecular weight of 2212.91 g/mol. Its IUPAC name is 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID157235002
Molecular FormulaC106H116ClF3N27O16S3-3
Molecular Weight2212.91 g/mol
Exact Mass2210.79
IUPAC Name4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc(Nc2ccnc(Cl)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1.Nc1ccc(N)cc1.Nc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1.O=C(Cc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H22F3N5O4S.C21H24N6O4S.C16H16N6O2S.C15H17ClN4O2.2C11H16N2O2.C6H8N2/c27-26(28,29)38-23-10-6-18(7-11-23)15-22(35)14-17-4-8-19(9-5-17)31-24-12-13-30-25(33-24)32-20-2-1-3-21(16-20)34-39(36)37;1-21(2,3)31-20(28)25-15-9-7-14(8-10-15)23-18-11-12-22-19(26-18)24-16-5-4-6-17(13-16)27-32(29)30;17-11-4-6-12(7-5-11)19-15-8-9-18-16(21-15)20-13-2-1-3-14(10-13)22-25(23)24;1-15(2,3)22-14(21)19-11-6-4-10(5-7-11)18-12-8-9-17-13(16)20-12;2*1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;7-5-1-2-6(8)4-3-5/h1-13,16,34H,14-15H2,(H,36,37)(H2,30,31,32,33);4-13,27H,1-3H3,(H,25,28)(H,29,30)(H2,22,23,24,26);1-10,22H,17H2,(H,23,24)(H2,18,19,20,21);4-9H,1-3H3,(H,19,21)(H,17,18,20);2*4-7H,12H2,1-3H3,(H,13,14);1-4H,7-8H2/p-3
InChIKeyMUYRGQQSDLEIBH-UHFFFAOYSA-K
XLogP22.99
TPSA653.53 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds29
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002212.91
LogP ≤ 522.99
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 157235002) is 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is CC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc(Nc2ccnc(Cl)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1.Nc1ccc(N)cc1.Nc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1.O=C(Cc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is MUYRGQQSDLEIBH-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H22F3N5O4S.C21H24N6O4S.C16H16N6O2S.C15H17ClN4O2.2C11H16N2O2.C6H8N2/c27-26(28,29)38-23-10-6-18(7-11-23)15-22(35)14-17-4-8-19(9-5-17)31-24-12-13-30-25(33-24)32-20-2-1-3-21(16-20)34-39(36)37;1-21(2,3)31-20(28)25-15-9-7-14(8-10-15)23-18-11-12-22-19(26-18)24-16-5-4-6-17(13-16)27-32(29)30;17-11-4-6-12(7-5-11)19-15-8-9-18-16(21-15)20-13-2-1-3-14(10-13)22-25(23)24;1-15(2,3)22-14(21)19-11-6-4-10(5-7-11)18-12-8-9-17-13(16)20-12;2*1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;7-5-1-2-6(8)4-3-5/h1-13,16,34H,14-15H2,(H,36,37)(H2,30,31,32,33);4-13,27H,1-3H3,(H,25,28)(H,29,30)(H2,22,23,24,26);1-10,22H,17H2,(H,23,24)(H2,18,19,20,21);4-9H,1-3H3,(H,19,21)(H,17,18,20);2*4-7H,12H2,1-3H3,(H,13,14);1-4H,7-8H2/p-3.
What are the key properties of 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 2212.91 g/mol, XLogP of 22.99, 29 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminoanilino)-2-[3-(sulfinatoamino)anilino]pyrimidine;benzene-1,4-diamine;bis(tert-butyl N-(4-aminophenyl)carbamate);tert-butyl N-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]carbamate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 157235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).