tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine

C35H47Cl3N6O8 — CID 157126036

IUPACtert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C(=O)OC(C)(C)C.Nc1ccnc(Cl)c1
InChIInChI=1S/2C15H21ClN2O4.C5H5ClN2/c1-14(2,3)21-12(19)9-8-17-11(16)7-10(9)18-13(20)22-15(4,5)6;1-14(2,3)21-12(19)10-9(7-8-17-11(10)16)18-13(20)22-15(4,5)6;6-5-3-4(7)1-2-8-5/h2*7-8H,1-6H3,(H,17,18,20);1-3H,(H2,7,8)
InChIKeyAINBDRMJTGJLEI-UHFFFAOYSA-N
MW786.15 g/mol
LogP9.39
Rot. Bonds4

About tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine

tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine (PubChem CID 157126036) has the molecular formula C35H47Cl3N6O8 and a molecular weight of 786.15 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine
PubChem CID157126036
Molecular FormulaC35H47Cl3N6O8
Molecular Weight786.15 g/mol
Exact Mass784.25
IUPAC Nametert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C(=O)OC(C)(C)C.Nc1ccnc(Cl)c1
InChIInChI=1S/2C15H21ClN2O4.C5H5ClN2/c1-14(2,3)21-12(19)9-8-17-11(16)7-10(9)18-13(20)22-15(4,5)6;1-14(2,3)21-12(19)10-9(7-8-17-11(10)16)18-13(20)22-15(4,5)6;6-5-3-4(7)1-2-8-5/h2*7-8H,1-6H3,(H,17,18,20);1-3H,(H2,7,8)
InChIKeyAINBDRMJTGJLEI-UHFFFAOYSA-N
XLogP9.39
TPSA193.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.15
LogP ≤ 59.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethylethyl 2-chloro-4-(((1,1-dimethylethoxy)carbonyl)amino)-3-pyridinecarboxylate
CID 58093081
1,1-Dimethylethyl 6-chloro-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-pyridinecarboxylate
CID 58093265
ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate
CID 58439837
ethyl 6-chloro-4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 58440025
ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 58440334
Ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate
CID 58440346
ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate
CID 89065822
Ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
CID 159119007
Ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
CID 160522938
Ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methane;2,2,2-trifluoroethanamine
CID 162106667
2-Methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate
CID 58093124
Ethyl 4-((1-(tert-butoxycarbonyl)piperidin-4-yl)amino)-6-chloronicotinate
CID 58439983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine?
The IUPAC name of tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine (CID 157126036) is tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine.
What is the SMILES notation for tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine?
The canonical SMILES for tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine is CC(C)(C)OC(=O)Nc1cc(Cl)ncc1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C(=O)OC(C)(C)C.Nc1ccnc(Cl)c1.
What is the InChIKey of tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine?
The InChIKey is AINBDRMJTGJLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21ClN2O4.C5H5ClN2/c1-14(2,3)21-12(19)9-8-17-11(16)7-10(9)18-13(20)22-15(4,5)6;1-14(2,3)21-12(19)10-9(7-8-17-11(10)16)18-13(20)22-15(4,5)6;6-5-3-4(7)1-2-8-5/h2*7-8H,1-6H3,(H,17,18,20);1-3H,(H2,7,8).
What are the key properties of tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine?
tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine has a molecular weight of 786.15 g/mol, XLogP of 9.39, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine is sourced from PubChem (CID 157126036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).