bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate

C76H87Br2Cl4N9O19 — CID 159610706

IUPACbis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
SMILESCC/C=C(\C#N)C(=O)OCC.CCC=O.CCOC(=O)CC#N.CCOC(=O)c1cc(C)cnc1Br.CCOC(=O)c1cc(C)cnc1Br.COC(=O)c1cc(C)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(C)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C16H14N2O4.C16H18N2O3.2C9H10BrNO2.C8H11NO2.C8H11NO.C5H7NO2.C3H6O.C2Cl4O2/c1-10-7-13-14(17-8-10)18(16(20)22-15(13)19)9-11-3-5-12(21-2)6-4-11;1-11-8-14(16(19)21-3)15(17-9-11)18-10-12-4-6-13(20-2)7-5-12;2*1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-3-5-7(6-9)8(10)11-4-2;1-10-8-4-2-7(6-9)3-5-8;1-2-8-5(7)3-4-6;1-2-3-4;3-1(7)8-2(4,5)6/h3-8H,9H2,1-2H3;4-9H,10H2,1-3H3,(H,17,18);2*4-5H,3H2,1-2H3;5H,3-4H2,1-2H3;2-5H,6,9H2,1H3;2-3H2,1H3;3H,2H2,1H3;/b;;;;7-5+;;;;
InChIKeyMMQSLQBNLWWAGW-KSTRCSEQSA-N
MW1732.20 g/mol
LogP15.48
Rot. Bonds20

About bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate

bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate (PubChem CID 159610706) has the molecular formula C76H87Br2Cl4N9O19 and a molecular weight of 1732.20 g/mol. Its IUPAC name is bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate.

Molecular Properties

Compound Namebis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
PubChem CID159610706
Molecular FormulaC76H87Br2Cl4N9O19
Molecular Weight1732.20 g/mol
Exact Mass1727.32
IUPAC Namebis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
SMILESCC/C=C(\C#N)C(=O)OCC.CCC=O.CCOC(=O)CC#N.CCOC(=O)c1cc(C)cnc1Br.CCOC(=O)c1cc(C)cnc1Br.COC(=O)c1cc(C)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(C)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C16H14N2O4.C16H18N2O3.2C9H10BrNO2.C8H11NO2.C8H11NO.C5H7NO2.C3H6O.C2Cl4O2/c1-10-7-13-14(17-8-10)18(16(20)22-15(13)19)9-11-3-5-12(21-2)6-4-11;1-11-8-14(16(19)21-3)15(17-9-11)18-10-12-4-6-13(20-2)7-5-12;2*1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-3-5-7(6-9)8(10)11-4-2;1-10-8-4-2-7(6-9)3-5-8;1-2-8-5(7)3-4-6;1-2-3-4;3-1(7)8-2(4,5)6/h3-8H,9H2,1-2H3;4-9H,10H2,1-3H3,(H,17,18);2*4-5H,3H2,1-2H3;5H,3-4H2,1-2H3;2-5H,6,9H2,1H3;2-3H2,1H3;3H,2H2,1H3;/b;;;;7-5+;;;;
InChIKeyMMQSLQBNLWWAGW-KSTRCSEQSA-N
XLogP15.48
TPSA391.96 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.20
LogP ≤ 515.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
CID 157290155
6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate
CID 158786941
6-Chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate
CID 159108148
2-Chloropyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 161052865
2-Chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate
CID 161227447
Ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine
CID 161521736

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
The IUPAC name of bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate (CID 159610706) is bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate.
What is the SMILES notation for bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
The canonical SMILES for bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate is CC/C=C(\C#N)C(=O)OCC.CCC=O.CCOC(=O)CC#N.CCOC(=O)c1cc(C)cnc1Br.CCOC(=O)c1cc(C)cnc1Br.COC(=O)c1cc(C)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(C)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
The InChIKey is MMQSLQBNLWWAGW-KSTRCSEQSA-N. The full InChI is InChI=1S/C16H14N2O4.C16H18N2O3.2C9H10BrNO2.C8H11NO2.C8H11NO.C5H7NO2.C3H6O.C2Cl4O2/c1-10-7-13-14(17-8-10)18(16(20)22-15(13)19)9-11-3-5-12(21-2)6-4-11;1-11-8-14(16(19)21-3)15(17-9-11)18-10-12-4-6-13(20-2)7-5-12;2*1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-3-5-7(6-9)8(10)11-4-2;1-10-8-4-2-7(6-9)3-5-8;1-2-8-5(7)3-4-6;1-2-3-4;3-1(7)8-2(4,5)6/h3-8H,9H2,1-2H3;4-9H,10H2,1-3H3,(H,17,18);2*4-5H,3H2,1-2H3;5H,3-4H2,1-2H3;2-5H,6,9H2,1H3;2-3H2,1H3;3H,2H2,1H3;/b;;;;7-5+;;;;.
What are the key properties of bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate has a molecular weight of 1732.20 g/mol, XLogP of 15.48, 20 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate is sourced from PubChem (CID 159610706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).