3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one

C21H19BrN2O2 — CID 22324624

IUPAC3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one
SMILESCc1cnc(NC2CC(C)(c3cccc4ccccc34)OC2=O)c(Br)c1
InChIInChI=1S/C21H19BrN2O2/c1-13-10-17(22)19(23-12-13)24-18-11-21(2,26-20(18)25)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,12,18H,11H2,1-2H3,(H,23,24)
InChIKeyMCWVOJMKASXVSO-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.95
Rot. Bonds3

About 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one

3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one (PubChem CID 22324624) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one.

Molecular Properties

Compound Name3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one
PubChem CID22324624
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one
SMILESCc1cnc(NC2CC(C)(c3cccc4ccccc34)OC2=O)c(Br)c1
InChIInChI=1S/C21H19BrN2O2/c1-13-10-17(22)19(23-12-13)24-18-11-21(2,26-20(18)25)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,12,18H,11H2,1-2H3,(H,23,24)
InChIKeyMCWVOJMKASXVSO-UHFFFAOYSA-N
XLogP4.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one?
The IUPAC name of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one (CID 22324624) is 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one.
What is the SMILES notation for 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one?
The canonical SMILES for 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one is Cc1cnc(NC2CC(C)(c3cccc4ccccc34)OC2=O)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one?
The InChIKey is MCWVOJMKASXVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-13-10-17(22)19(23-12-13)24-18-11-21(2,26-20(18)25)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,12,18H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one?
3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one has a molecular weight of 411.30 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methyl-2-pyridinyl)amino]-5-methyl-5-naphthalen-1-yloxolan-2-one is sourced from PubChem (CID 22324624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).