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

C45H41Cl5N6O12 — CID 161052865

IUPAC2-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
SMILESCOc1ccc(CN)cc1.COc1ccc(CNc2ncccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl
InChIInChI=1S/C15H12N2O4.C14H14N2O3.C8H11NO.C6H4ClNO2.C2Cl4O2/c1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;1-19-11-6-4-10(5-7-11)9-16-13-12(14(17)18)3-2-8-15-13;1-10-8-4-2-7(6-9)3-5-8;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h2-8H,9H2,1H3;2-8H,9H2,1H3,(H,15,16)(H,17,18);2-5H,6,9H2,1H3;1-3H,(H,9,10);
InChIKeyUCJDOQTVAZIYLT-UHFFFAOYSA-N
MW1035.12 g/mol
LogP9.08
Rot. Bonds11

About 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

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 (PubChem CID 161052865) has the molecular formula C45H41Cl5N6O12 and a molecular weight of 1035.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID161052865
Molecular FormulaC45H41Cl5N6O12
Molecular Weight1035.12 g/mol
Exact Mass1032.12
IUPAC Name2-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
SMILESCOc1ccc(CN)cc1.COc1ccc(CNc2ncccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl
InChIInChI=1S/C15H12N2O4.C14H14N2O3.C8H11NO.C6H4ClNO2.C2Cl4O2/c1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;1-19-11-6-4-10(5-7-11)9-16-13-12(14(17)18)3-2-8-15-13;1-10-8-4-2-7(6-9)3-5-8;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h2-8H,9H2,1H3;2-8H,9H2,1H3,(H,15,16)(H,17,18);2-5H,6,9H2,1H3;1-3H,(H,9,10);
InChIKeyUCJDOQTVAZIYLT-UHFFFAOYSA-N
XLogP9.08
TPSA257.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.12
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridinecarboxylic acid, 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-
CID 11856492
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
1-Benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 158303953
6-chloro-N-(3-methoxyphenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;3-methoxyaniline;N-(3-methoxyphenyl)-6-(3-methoxypropylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride
CID 158447983
Ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;6-fluoro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 158730838
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
Azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride
CID 159103862
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
CID 159604960
CID 159604960
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
2-(Benzylamino)pyridine-3-carboxylic acid;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;2-chloropyridine-3-carboxylic acid;phenylmethanamine;trichloromethyl carbonochloridate
CID 159711566
Ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate
CID 159807024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN)cc1.COc1ccc(CNc2ncccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl.
What is the InChIKey of 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?
The InChIKey is UCJDOQTVAZIYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4.C14H14N2O3.C8H11NO.C6H4ClNO2.C2Cl4O2/c1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;1-19-11-6-4-10(5-7-11)9-16-13-12(14(17)18)3-2-8-15-13;1-10-8-4-2-7(6-9)3-5-8;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h2-8H,9H2,1H3;2-8H,9H2,1H3,(H,15,16)(H,17,18);2-5H,6,9H2,1H3;1-3H,(H,9,10);.
What are the key properties of 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?
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 has a molecular weight of 1035.12 g/mol, XLogP of 9.08, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161052865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).