4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile

C18H16BrN3O2 — CID 10200139

IUPAC4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile
SMILESCc1cnc(NC2CC(C)(c3ccc(C#N)cc3)OC2=O)c(Br)c1
InChIInChI=1S/C18H16BrN3O2/c1-11-7-14(19)16(21-10-11)22-15-8-18(2,24-17(15)23)13-5-3-12(9-20)4-6-13/h3-7,10,15H,8H2,1-2H3,(H,21,22)
InChIKeyJAZXAOOSXBKMDG-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.67
Rot. Bonds3

About 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile

4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile (PubChem CID 10200139) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile
PubChem CID10200139
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile
SMILESCc1cnc(NC2CC(C)(c3ccc(C#N)cc3)OC2=O)c(Br)c1
InChIInChI=1S/C18H16BrN3O2/c1-11-7-14(19)16(21-10-11)22-15-8-18(2,24-17(15)23)13-5-3-12(9-20)4-6-13/h3-7,10,15H,8H2,1-2H3,(H,21,22)
InChIKeyJAZXAOOSXBKMDG-UHFFFAOYSA-N
XLogP3.67
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile?
The IUPAC name of 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile (CID 10200139) is 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile is Cc1cnc(NC2CC(C)(c3ccc(C#N)cc3)OC2=O)c(Br)c1.
What is the InChIKey of 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile?
The InChIKey is JAZXAOOSXBKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-11-7-14(19)16(21-10-11)22-15-8-18(2,24-17(15)23)13-5-3-12(9-20)4-6-13/h3-7,10,15H,8H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile?
4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile has a molecular weight of 386.25 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromo-5-methyl-2-pyridinyl)amino]-2-methyl-5-oxooxolan-2-yl]benzonitrile is sourced from PubChem (CID 10200139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).