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

C42H35Cl5N6O9 — CID 159711566

IUPAC2-(benzylamino)pyridine-3-carboxylic acid;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;2-chloropyridine-3-carboxylic acid;phenylmethanamine;trichloromethyl carbonochloridate
SMILESNCc1ccccc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl.O=C(O)c1cccnc1NCc1ccccc1.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C14H10N2O3.C13H12N2O2.C7H9N.C6H4ClNO2.C2Cl4O2/c17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h1-8H,9H2;1-8H,9H2,(H,14,15)(H,16,17);1-5H,6,8H2;1-3H,(H,9,10);
InChIKeyMYXDDCJXJJFYEI-UHFFFAOYSA-N
MW945.04 g/mol
LogP9.06
Rot. Bonds8

About 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

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 (PubChem CID 159711566) has the molecular formula C42H35Cl5N6O9 and a molecular weight of 945.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(benzylamino)pyridine-3-carboxylic acid;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;2-chloropyridine-3-carboxylic acid;phenylmethanamine;trichloromethyl carbonochloridate
PubChem CID159711566
Molecular FormulaC42H35Cl5N6O9
Molecular Weight945.04 g/mol
Exact Mass942.09
IUPAC Name2-(benzylamino)pyridine-3-carboxylic acid;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;2-chloropyridine-3-carboxylic acid;phenylmethanamine;trichloromethyl carbonochloridate
SMILESNCc1ccccc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl.O=C(O)c1cccnc1NCc1ccccc1.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C14H10N2O3.C13H12N2O2.C7H9N.C6H4ClNO2.C2Cl4O2/c17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h1-8H,9H2;1-8H,9H2,(H,14,15)(H,16,17);1-5H,6,8H2;1-3H,(H,9,10);
InChIKeyMYXDDCJXJJFYEI-UHFFFAOYSA-N
XLogP9.06
TPSA229.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

6-[[6-[(4-Chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 157185311
Tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 158013802
6-Benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate
CID 158069483
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
2-aminopyridine-3-carboxylic acid;tert-butyl 2-chloropyridine-3-carboxylate;tert-butyl 2-(methylamino)pyridine-3-carboxylate;[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-chloro-3-methyl-4,5-dihydro-1H-imidazol-3-ium;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;methanol;methyl 2-aminopyridine-3-carboxylate;[2-(methylamino)-3-pyridinyl]methanol;methyl 2-formamidopyridine-3-carboxylate
CID 158393775
6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride
CID 158539061
2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine
CID 158646526
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
1-Benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 159005838
tert-butyl N-[(3-chloro-4-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;3-chloropyridine-4-carbaldehyde;6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carbaldehyde;[6-[(3-chloro-4-pyridinyl)methylamino]-3-pyridinyl]methanol;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 159057954
2-(Benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine
CID 159078244
tert-butyl N-[(3-chloro-4-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloropyridine-3-carbaldehyde;6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carbaldehyde;[6-[(3-chloro-4-pyridinyl)methylamino]-3-pyridinyl]methanol;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 159106702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1ccccc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl.O=C(O)c1cccnc1NCc1ccccc1.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12.
What is the InChIKey of 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?
The InChIKey is MYXDDCJXJJFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3.C13H12N2O2.C7H9N.C6H4ClNO2.C2Cl4O2/c17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h1-8H,9H2;1-8H,9H2,(H,14,15)(H,16,17);1-5H,6,8H2;1-3H,(H,9,10);.
What are the key properties of 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?
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 has a molecular weight of 945.04 g/mol, XLogP of 9.06, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159711566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).