2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate

C126H121BrIN18O10S2Se4+ — CID 161288907

IUPAC2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
SMILESCC(C)(O)c1cccnc1Nc1ccccc1.CC1(C)c2ccccc2N(c2ccc[se]2)c2ncccc21.CC1(C)c2ccccc2Nc2ncccc21.CN1C(=O)C(=Cc2ccc(N3c4ccccc4C(C)(C)c4cccnc43)[se]2)C(=O)N(C)C1=S.CN1C(=O)CC(=O)N(C)C1=S.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Nc1ccccc1.COc1ccc(N2c3ccccc3C(C)(C)c3cccnc32)[se]1.Ic1ccc[se]1.NC1=CC=CC=[C+]1
InChIInChI=1S/C25H22N4O2SSe.C19H18N2OSe.C18H16N2Se.C14H16N2O.C14H14N2.C13H12N2O2.C7H6BrNO2.C6H8N2O2S.C6H6N.C4H3ISe/c1-25(2)17-8-5-6-10-19(17)29(21-18(25)9-7-13-26-21)20-12-11-15(33-20)14-16-22(30)27(3)24(32)28(4)23(16)31;1-19(2)13-7-4-5-9-15(13)21(16-10-11-17(22-3)23-16)18-14(19)8-6-12-20-18;1-18(2)13-7-3-4-9-15(13)20(16-10-6-12-21-16)17-14(18)8-5-11-19-17;1-14(2,17)12-9-6-10-15-13(12)16-11-7-4-3-5-8-11;1-14(2)10-6-3-4-8-12(10)16-13-11(14)7-5-9-15-13;1-17-13(16)11-8-5-9-14-12(11)15-10-6-3-2-4-7-10;1-11-7(10)5-3-2-4-9-6(5)8;1-7-4(9)3-5(10)8(2)6(7)11;7-6-4-2-1-3-5-6;5-4-2-1-3-6-4/h5-14H,1-4H3;4-12H,1-3H3;3-12H,1-2H3;3-10,17H,1-2H3,(H,15,16);3-9H,1-2H3,(H,15,16);2-9H,1H3,(H,14,15);2-4H,1H3;3H2,1-2H3;1-4H,7H2;1-3H/q;;;;;;;;+1;
InChIKeyVGBWXYUIRFZQCN-UHFFFAOYSA-N
MW2634.25 g/mol
LogP24.81
Rot. Bonds12

About 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate

2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate (PubChem CID 161288907) has the molecular formula C126H121BrIN18O10S2Se4+ and a molecular weight of 2634.25 g/mol. Its IUPAC name is 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
PubChem CID161288907
Molecular FormulaC126H121BrIN18O10S2Se4+
Molecular Weight2634.25 g/mol
Exact Mass2635.38
IUPAC Name2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
SMILESCC(C)(O)c1cccnc1Nc1ccccc1.CC1(C)c2ccccc2N(c2ccc[se]2)c2ncccc21.CC1(C)c2ccccc2Nc2ncccc21.CN1C(=O)C(=Cc2ccc(N3c4ccccc4C(C)(C)c4cccnc43)[se]2)C(=O)N(C)C1=S.CN1C(=O)CC(=O)N(C)C1=S.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Nc1ccccc1.COc1ccc(N2c3ccccc3C(C)(C)c3cccnc32)[se]1.Ic1ccc[se]1.NC1=CC=CC=[C+]1
InChIInChI=1S/C25H22N4O2SSe.C19H18N2OSe.C18H16N2Se.C14H16N2O.C14H14N2.C13H12N2O2.C7H6BrNO2.C6H8N2O2S.C6H6N.C4H3ISe/c1-25(2)17-8-5-6-10-19(17)29(21-18(25)9-7-13-26-21)20-12-11-15(33-20)14-16-22(30)27(3)24(32)28(4)23(16)31;1-19(2)13-7-4-5-9-15(13)21(16-10-11-17(22-3)23-16)18-14(19)8-6-12-20-18;1-18(2)13-7-3-4-9-15(13)20(16-10-6-12-21-16)17-14(18)8-5-11-19-17;1-14(2,17)12-9-6-10-15-13(12)16-11-7-4-3-5-8-11;1-14(2)10-6-3-4-8-12(10)16-13-11(14)7-5-9-15-13;1-17-13(16)11-8-5-9-14-12(11)15-10-6-3-2-4-7-10;1-11-7(10)5-3-2-4-9-6(5)8;1-7-4(9)3-5(10)8(2)6(7)11;7-6-4-2-1-3-5-6;5-4-2-1-3-6-4/h5-14H,1-4H3;4-12H,1-3H3;3-12H,1-2H3;3-10,17H,1-2H3,(H,15,16);3-9H,1-2H3,(H,15,16);2-9H,1H3,(H,14,15);2-4H,1H3;3H2,1-2H3;1-4H,7H2;1-3H/q;;;;;;;;+1;
InChIKeyVGBWXYUIRFZQCN-UHFFFAOYSA-N
XLogP24.81
TPSA325.36 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002634.25
LogP ≤ 524.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate with MolForge

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Related Compounds

aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159775215
aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodopyridine-3-carboxylate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159908911

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The IUPAC name of 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate (CID 161288907) is 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate.
What is the SMILES notation for 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The canonical SMILES for 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate is CC(C)(O)c1cccnc1Nc1ccccc1.CC1(C)c2ccccc2N(c2ccc[se]2)c2ncccc21.CC1(C)c2ccccc2Nc2ncccc21.CN1C(=O)C(=Cc2ccc(N3c4ccccc4C(C)(C)c4cccnc43)[se]2)C(=O)N(C)C1=S.CN1C(=O)CC(=O)N(C)C1=S.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Nc1ccccc1.COc1ccc(N2c3ccccc3C(C)(C)c3cccnc32)[se]1.Ic1ccc[se]1.NC1=CC=CC=[C+]1.
What is the InChIKey of 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The InChIKey is VGBWXYUIRFZQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2SSe.C19H18N2OSe.C18H16N2Se.C14H16N2O.C14H14N2.C13H12N2O2.C7H6BrNO2.C6H8N2O2S.C6H6N.C4H3ISe/c1-25(2)17-8-5-6-10-19(17)29(21-18(25)9-7-13-26-21)20-12-11-15(33-20)14-16-22(30)27(3)24(32)28(4)23(16)31;1-19(2)13-7-4-5-9-15(13)21(16-10-11-17(22-3)23-16)18-14(19)8-6-12-20-18;1-18(2)13-7-3-4-9-15(13)20(16-10-6-12-21-16)17-14(18)8-5-11-19-17;1-14(2,17)12-9-6-10-15-13(12)16-11-7-4-3-5-8-11;1-14(2)10-6-3-4-8-12(10)16-13-11(14)7-5-9-15-13;1-17-13(16)11-8-5-9-14-12(11)15-10-6-3-2-4-7-10;1-11-7(10)5-3-2-4-9-6(5)8;1-7-4(9)3-5(10)8(2)6(7)11;7-6-4-2-1-3-5-6;5-4-2-1-3-6-4/h5-14H,1-4H3;4-12H,1-3H3;3-12H,1-2H3;3-10,17H,1-2H3,(H,15,16);3-9H,1-2H3,(H,15,16);2-9H,1H3,(H,14,15);2-4H,1H3;3H2,1-2H3;1-4H,7H2;1-3H/q;;;;;;;;+1;.
What are the key properties of 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate has a molecular weight of 2634.25 g/mol, XLogP of 24.81, 12 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-3-pyridinyl)propan-2-ol;cyclohexatrienamine;5,5-dimethyl-10H-benzo[b][1,8]naphthyridine;5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5,5-dimethyl-10-selenophen-2-ylbenzo[b][1,8]naphthyridine;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-iodoselenophene;10-(5-methoxyselenophen-2-yl)-5,5-dimethylbenzo[b][1,8]naphthyridine;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate is sourced from PubChem (CID 161288907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).