4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine

C108H85N25O11S2 — CID 161309377

IUPAC4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine
SMILESCOc1ccccc1N=C=O.COc1ccccc1NC(=O)Nc1cccc(-c2ccc3ccn(-c4ccnc(N)n4)c3c2)c1.CS(=O)c1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.CSc1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.Nc1cccc(-c2ccc3ccn(-c4ccnc(N)n4)c3c2)c1.Nc1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1
InChIInChI=1S/C26H22N6O2.C19H14N4O3S.C19H14N4O2S.C18H13N5O2.C18H15N5.C8H7NO2/c1-34-23-8-3-2-7-21(23)30-26(33)29-20-6-4-5-18(15-20)19-10-9-17-12-14-32(22(17)16-19)24-11-13-28-25(27)31-24;1-27(26)19-20-9-7-18(21-19)22-10-8-13-5-6-15(12-17(13)22)14-3-2-4-16(11-14)23(24)25;1-26-19-20-9-7-18(21-19)22-10-8-13-5-6-15(12-17(13)22)14-3-2-4-16(11-14)23(24)25;19-18-20-8-6-17(21-18)22-9-7-12-4-5-14(11-16(12)22)13-2-1-3-15(10-13)23(24)25;19-15-3-1-2-13(10-15)14-5-4-12-7-9-23(16(12)11-14)17-6-8-21-18(20)22-17;1-11-8-5-3-2-4-7(8)9-6-10/h2-16H,1H3,(H2,27,28,31)(H2,29,30,33);2-12H,1H3;2-12H,1H3;1-11H,(H2,19,20,21);1-11H,19H2,(H2,20,21,22);2-5H,1H3
InChIKeyVIRJEYPVZDSBSG-UHFFFAOYSA-N
MW1973.17 g/mol
LogP22.27
Rot. Bonds20

About 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine

4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine (PubChem CID 161309377) has the molecular formula C108H85N25O11S2 and a molecular weight of 1973.17 g/mol. Its IUPAC name is 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine
PubChem CID161309377
Molecular FormulaC108H85N25O11S2
Molecular Weight1973.17 g/mol
Exact Mass1971.63
IUPAC Name4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine
SMILESCOc1ccccc1N=C=O.COc1ccccc1NC(=O)Nc1cccc(-c2ccc3ccn(-c4ccnc(N)n4)c3c2)c1.CS(=O)c1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.CSc1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.Nc1cccc(-c2ccc3ccn(-c4ccnc(N)n4)c3c2)c1.Nc1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1
InChIInChI=1S/C26H22N6O2.C19H14N4O3S.C19H14N4O2S.C18H13N5O2.C18H15N5.C8H7NO2/c1-34-23-8-3-2-7-21(23)30-26(33)29-20-6-4-5-18(15-20)19-10-9-17-12-14-32(22(17)16-19)24-11-13-28-25(27)31-24;1-27(26)19-20-9-7-18(21-19)22-10-8-13-5-6-15(12-17(13)22)14-3-2-4-16(11-14)23(24)25;1-26-19-20-9-7-18(21-19)22-10-8-13-5-6-15(12-17(13)22)14-3-2-4-16(11-14)23(24)25;19-18-20-8-6-17(21-18)22-9-7-12-4-5-14(11-16(12)22)13-2-1-3-15(10-13)23(24)25;19-15-3-1-2-13(10-15)14-5-4-12-7-9-23(16(12)11-14)17-6-8-21-18(20)22-17;1-11-8-5-3-2-4-7(8)9-6-10/h2-16H,1H3,(H2,27,28,31)(H2,29,30,33);2-12H,1H3;2-12H,1H3;1-11H,(H2,19,20,21);1-11H,19H2,(H2,20,21,22);2-5H,1H3
InChIKeyVIRJEYPVZDSBSG-UHFFFAOYSA-N
XLogP22.27
TPSA493.14 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001973.17
LogP ≤ 522.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine with MolForge

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Related Compounds

8-[Bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trimethyl-[4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]azanium
CID 158419736
dipotassium;6-[6-(5-amino-2-methylphenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate
CID 158519266
dipotassium;6-[6-(3-aminophenyl)indol-1-yl]-N-methylpyrimidin-4-amine;1-(6-chloropyrimidin-4-yl)-6-(3-nitrophenyl)indole;ethane;hydride;1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[3-[1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]urea;N-methyl-6-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-4-amine;oxido formate
CID 160331070

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine (CID 161309377) is 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine is COc1ccccc1N=C=O.COc1ccccc1NC(=O)Nc1cccc(-c2ccc3ccn(-c4ccnc(N)n4)c3c2)c1.CS(=O)c1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.CSc1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.Nc1cccc(-c2ccc3ccn(-c4ccnc(N)n4)c3c2)c1.Nc1nccc(-n2ccc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.
What is the InChIKey of 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine?
The InChIKey is VIRJEYPVZDSBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2.C19H14N4O3S.C19H14N4O2S.C18H13N5O2.C18H15N5.C8H7NO2/c1-34-23-8-3-2-7-21(23)30-26(33)29-20-6-4-5-18(15-20)19-10-9-17-12-14-32(22(17)16-19)24-11-13-28-25(27)31-24;1-27(26)19-20-9-7-18(21-19)22-10-8-13-5-6-15(12-17(13)22)14-3-2-4-16(11-14)23(24)25;1-26-19-20-9-7-18(21-19)22-10-8-13-5-6-15(12-17(13)22)14-3-2-4-16(11-14)23(24)25;19-18-20-8-6-17(21-18)22-9-7-12-4-5-14(11-16(12)22)13-2-1-3-15(10-13)23(24)25;19-15-3-1-2-13(10-15)14-5-4-12-7-9-23(16(12)11-14)17-6-8-21-18(20)22-17;1-11-8-5-3-2-4-7(8)9-6-10/h2-16H,1H3,(H2,27,28,31)(H2,29,30,33);2-12H,1H3;2-12H,1H3;1-11H,(H2,19,20,21);1-11H,19H2,(H2,20,21,22);2-5H,1H3.
What are the key properties of 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine?
4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine has a molecular weight of 1973.17 g/mol, XLogP of 22.27, 20 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-aminophenyl)indol-1-yl]pyrimidin-2-amine;1-[3-[1-(2-aminopyrimidin-4-yl)indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea;1-isocyanato-2-methoxybenzene;1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;1-(2-methylsulfinylpyrimidin-4-yl)-6-(3-nitrophenyl)indole;4-[6-(3-nitrophenyl)indol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 161309377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).