2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile

C25H14BrN3O4 — CID 155812301

IUPAC2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile
SMILESCc1ccc2oc(=O)cc(-c3cc(-c4cc5cc(Br)ccc5oc4=O)nc(N)c3C#N)c2c1
InChIInChI=1S/C25H14BrN3O4/c1-12-2-4-22-17(6-12)16(10-23(30)32-22)15-9-20(29-24(28)19(15)11-27)18-8-13-7-14(26)3-5-21(13)33-25(18)31/h2-10H,1H3,(H2,28,29)
InChIKeyBPEBIPADYOUFNN-UHFFFAOYSA-N
MW500.31 g/mol
LogP5.15
Rot. Bonds2

About 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile

2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile (PubChem CID 155812301) has the molecular formula C25H14BrN3O4 and a molecular weight of 500.31 g/mol. Its IUPAC name is 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile
PubChem CID155812301
Molecular FormulaC25H14BrN3O4
Molecular Weight500.31 g/mol
Exact Mass499.02
IUPAC Name2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile
SMILESCc1ccc2oc(=O)cc(-c3cc(-c4cc5cc(Br)ccc5oc4=O)nc(N)c3C#N)c2c1
InChIInChI=1S/C25H14BrN3O4/c1-12-2-4-22-17(6-12)16(10-23(30)32-22)15-9-20(29-24(28)19(15)11-27)18-8-13-7-14(26)3-5-21(13)33-25(18)31/h2-10H,1H3,(H2,28,29)
InChIKeyBPEBIPADYOUFNN-UHFFFAOYSA-N
XLogP5.15
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile (CID 155812301) is 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile is Cc1ccc2oc(=O)cc(-c3cc(-c4cc5cc(Br)ccc5oc4=O)nc(N)c3C#N)c2c1.
What is the InChIKey of 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile?
The InChIKey is BPEBIPADYOUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrN3O4/c1-12-2-4-22-17(6-12)16(10-23(30)32-22)15-9-20(29-24(28)19(15)11-27)18-8-13-7-14(26)3-5-21(13)33-25(18)31/h2-10H,1H3,(H2,28,29).
What are the key properties of 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile?
2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile has a molecular weight of 500.31 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 155812301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).