dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H22N2O5 — CID 168635365

IUPACdimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2CCc2ccncc2)COC1
InChIInChI=1S/C21H22N2O5/c1-26-20(24)17-13-28-14-23(19(17)21(25)27-2)18-6-4-3-5-16(18)8-7-15-9-11-22-12-10-15/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyUFKDAUCFFVYAOD-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.26
Rot. Bonds6

About dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635365) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635365
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namedimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2CCc2ccncc2)COC1
InChIInChI=1S/C21H22N2O5/c1-26-20(24)17-13-28-14-23(19(17)21(25)27-2)18-6-4-3-5-16(18)8-7-15-9-11-22-12-10-15/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyUFKDAUCFFVYAOD-UHFFFAOYSA-N
XLogP2.26
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632672
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632100
dimethyl 3-[2-(methoxymethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632531
dimethyl 3-(4-propylnaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634193
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-[2-(2-hydroxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634534
dimethyl 3-(2-pentan-3-yloxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634873
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-(2-propylsulfanylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632956

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635365) is dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2CCc2ccncc2)COC1.
What is the InChIKey of dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is UFKDAUCFFVYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-26-20(24)17-13-28-14-23(19(17)21(25)27-2)18-6-4-3-5-16(18)8-7-15-9-11-22-12-10-15/h3-6,9-12H,7-8,13-14H2,1-2H3.
What are the key properties of dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).