methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate

C14H12Cl2N4O4 — CID 177042722

IUPACmethyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ncc(-c2cnc(Cl)c(C(=O)OC)c2N)c1N
InChIInChI=1S/C14H12Cl2N4O4/c1-23-13(21)7-9(17)5(3-19-11(7)15)6-4-20-12(16)8(10(6)18)14(22)24-2/h3-4H,1-2H3,(H2,17,19)(H2,18,20)
InChIKeyQYLCNYVAVWLLLA-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.19
Rot. Bonds3

About methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate

methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate (PubChem CID 177042722) has the molecular formula C14H12Cl2N4O4 and a molecular weight of 371.18 g/mol. Its IUPAC name is methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
PubChem CID177042722
Molecular FormulaC14H12Cl2N4O4
Molecular Weight371.18 g/mol
Exact Mass370.02
IUPAC Namemethyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ncc(-c2cnc(Cl)c(C(=O)OC)c2N)c1N
InChIInChI=1S/C14H12Cl2N4O4/c1-23-13(21)7-9(17)5(3-19-11(7)15)6-4-20-12(16)8(10(6)18)14(22)24-2/h3-4H,1-2H3,(H2,17,19)(H2,18,20)
InChIKeyQYLCNYVAVWLLLA-UHFFFAOYSA-N
XLogP2.19
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-chloro-5-methylpyridine-4-carboxylate;hydrochloride
CID 130229255
methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
CID 177042774
methyl 3-chloroisoquinoline-4-carboxylate
CID 71748466
methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate
CID 130074412
methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate
CID 87532805
methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate
CID 177042841
methyl 3-chloro-2-methoxy-5-methylpyridine-4-carboxylate
CID 178117640
methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683512
methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
CID 167472553
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790
methyl 2-chloro-4-cyanopyridine-3-carboxylate
CID 58317566

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate (CID 177042722) is methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate is COC(=O)c1c(Cl)ncc(-c2cnc(Cl)c(C(=O)OC)c2N)c1N.
What is the InChIKey of methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
The InChIKey is QYLCNYVAVWLLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O4/c1-23-13(21)7-9(17)5(3-19-11(7)15)6-4-20-12(16)8(10(6)18)14(22)24-2/h3-4H,1-2H3,(H2,17,19)(H2,18,20).
What are the key properties of methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate has a molecular weight of 371.18 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 177042722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).