3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one

C19H21BrN2O4 — CID 10223943

IUPAC3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one
SMILESCOc1cc(OC)cc(C2(C)CC(Nc3ncc(C)cc3Br)C(=O)O2)c1
InChIInChI=1S/C19H21BrN2O4/c1-11-5-15(20)17(21-10-11)22-16-9-19(2,26-18(16)23)12-6-13(24-3)8-14(7-12)25-4/h5-8,10,16H,9H2,1-4H3,(H,21,22)
InChIKeyFHWWOHZKPVIJHC-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.81
Rot. Bonds5

About 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one

3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one (PubChem CID 10223943) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one
PubChem CID10223943
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one
SMILESCOc1cc(OC)cc(C2(C)CC(Nc3ncc(C)cc3Br)C(=O)O2)c1
InChIInChI=1S/C19H21BrN2O4/c1-11-5-15(20)17(21-10-11)22-16-9-19(2,26-18(16)23)12-6-13(24-3)8-14(7-12)25-4/h5-8,10,16H,9H2,1-4H3,(H,21,22)
InChIKeyFHWWOHZKPVIJHC-UHFFFAOYSA-N
XLogP3.81
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The IUPAC name of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one (CID 10223943) is 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one.
What is the SMILES notation for 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The canonical SMILES for 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one is COc1cc(OC)cc(C2(C)CC(Nc3ncc(C)cc3Br)C(=O)O2)c1.
What is the InChIKey of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The InChIKey is FHWWOHZKPVIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-11-5-15(20)17(21-10-11)22-16-9-19(2,26-18(16)23)12-6-13(24-3)8-14(7-12)25-4/h5-8,10,16H,9H2,1-4H3,(H,21,22).
What are the key properties of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one has a molecular weight of 421.29 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-(3,5-dimethoxyphenyl)-5-methyloxolan-2-one is sourced from PubChem (CID 10223943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).