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

C14H10Br2Cl2N4O4 — CID 177042841

IUPACmethyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2nc(Cl)c(Br)c(N)c2C(=O)OC)nc(Cl)c(Br)c1N
InChIInChI=1S/C14H10Br2Cl2N4O4/c1-25-13(23)3-7(19)5(15)11(17)21-9(3)10-4(14(24)26-2)8(20)6(16)12(18)22-10/h1-2H3,(H2,19,21)(H2,20,22)
InChIKeyQBJZCPSPDWBPPG-UHFFFAOYSA-N
MW528.97 g/mol
LogP3.71
Rot. Bonds3

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

methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate (PubChem CID 177042841) has the molecular formula C14H10Br2Cl2N4O4 and a molecular weight of 528.97 g/mol. Its IUPAC name is methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate
PubChem CID177042841
Molecular FormulaC14H10Br2Cl2N4O4
Molecular Weight528.97 g/mol
Exact Mass525.84
IUPAC Namemethyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2nc(Cl)c(Br)c(N)c2C(=O)OC)nc(Cl)c(Br)c1N
InChIInChI=1S/C14H10Br2Cl2N4O4/c1-25-13(23)3-7(19)5(15)11(17)21-9(3)10-4(14(24)26-2)8(20)6(16)12(18)22-10/h1-2H3,(H2,19,21)(H2,20,22)
InChIKeyQBJZCPSPDWBPPG-UHFFFAOYSA-N
XLogP3.71
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.97
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate (CID 177042841) is methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate is COC(=O)c1c(-c2nc(Cl)c(Br)c(N)c2C(=O)OC)nc(Cl)c(Br)c1N.
What is the InChIKey of methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate?
The InChIKey is QBJZCPSPDWBPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2Cl2N4O4/c1-25-13(23)3-7(19)5(15)11(17)21-9(3)10-4(14(24)26-2)8(20)6(16)12(18)22-10/h1-2H3,(H2,19,21)(H2,20,22).
What are the key properties of methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate?
methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate has a molecular weight of 528.97 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(4-amino-5-bromo-6-chloro-3-methoxycarbonyl-2-pyridinyl)-5-bromo-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 177042841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).