phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate

C20H17BrN2O3 — CID 88567035

IUPACphenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
SMILESCc1c(Br)nc(N)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H17BrN2O3/c1-13-16(20(24)26-15-10-6-3-7-11-15)17(19(22)23-18(13)21)25-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,22,23)
InChIKeyHNEKQPKROLARRF-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.53
Rot. Bonds5

About phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate

phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate (PubChem CID 88567035) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate.

Molecular Properties

Compound Namephenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
PubChem CID88567035
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Namephenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
SMILESCc1c(Br)nc(N)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H17BrN2O3/c1-13-16(20(24)26-15-10-6-3-7-11-15)17(19(22)23-18(13)21)25-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,22,23)
InChIKeyHNEKQPKROLARRF-UHFFFAOYSA-N
XLogP4.53
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
The IUPAC name of phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate (CID 88567035) is phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate.
What is the SMILES notation for phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
The canonical SMILES for phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate is Cc1c(Br)nc(N)c(OCc2ccccc2)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
The InChIKey is HNEKQPKROLARRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-13-16(20(24)26-15-10-6-3-7-11-15)17(19(22)23-18(13)21)25-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,22,23).
What are the key properties of phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate?
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate is sourced from PubChem (CID 88567035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).