methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate

C29H31Cl4N5O8 — CID 159863054

IUPACmethyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)cc(Cl)n1.COC(=O)c1cc(Cl)cc(N2CCOCC2)n1.COC(=O)c1cc(N2CCOCC2)cc(Cl)n1
InChIInChI=1S/2C11H13ClN2O3.C7H5Cl2NO2/c1-16-11(15)9-6-8(7-10(12)13-9)14-2-4-17-5-3-14;1-16-11(15)9-6-8(12)7-10(13-9)14-2-4-17-5-3-14;1-12-7(11)5-2-4(8)3-6(9)10-5/h2*6-7H,2-5H2,1H3;2-3H,1H3
InChIKeyNRJUVXRNTZRAQS-UHFFFAOYSA-N
MW719.41 g/mol
LogP4.89
Rot. Bonds5

About methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate

methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate (PubChem CID 159863054) has the molecular formula C29H31Cl4N5O8 and a molecular weight of 719.41 g/mol. Its IUPAC name is methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate
PubChem CID159863054
Molecular FormulaC29H31Cl4N5O8
Molecular Weight719.41 g/mol
Exact Mass717.09
IUPAC Namemethyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)cc(Cl)n1.COC(=O)c1cc(Cl)cc(N2CCOCC2)n1.COC(=O)c1cc(N2CCOCC2)cc(Cl)n1
InChIInChI=1S/2C11H13ClN2O3.C7H5Cl2NO2/c1-16-11(15)9-6-8(7-10(12)13-9)14-2-4-17-5-3-14;1-16-11(15)9-6-8(12)7-10(13-9)14-2-4-17-5-3-14;1-12-7(11)5-2-4(8)3-6(9)10-5/h2*6-7H,2-5H2,1H3;2-3H,1H3
InChIKeyNRJUVXRNTZRAQS-UHFFFAOYSA-N
XLogP4.89
TPSA142.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.41
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate?
The IUPAC name of methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate (CID 159863054) is methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate?
The canonical SMILES for methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate is COC(=O)c1cc(Cl)cc(Cl)n1.COC(=O)c1cc(Cl)cc(N2CCOCC2)n1.COC(=O)c1cc(N2CCOCC2)cc(Cl)n1.
What is the InChIKey of methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate?
The InChIKey is NRJUVXRNTZRAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13ClN2O3.C7H5Cl2NO2/c1-16-11(15)9-6-8(7-10(12)13-9)14-2-4-17-5-3-14;1-16-11(15)9-6-8(12)7-10(13-9)14-2-4-17-5-3-14;1-12-7(11)5-2-4(8)3-6(9)10-5/h2*6-7H,2-5H2,1H3;2-3H,1H3.
What are the key properties of methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate?
methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate has a molecular weight of 719.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;methyl 6-chloro-4-morpholin-4-ylpyridine-2-carboxylate;methyl 4,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 159863054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).