2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane

C21H18BrN3O4 — CID 158420909

IUPAC2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
SMILESC.COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(N)cc32)cc1Br
InChIInChI=1S/C20H14BrN3O4.CH4/c1-26-15-4-2-9(6-13(15)21)16-12(8-22)19(24)28-18-11-7-10(23)3-5-14(11)27-20(25)17(16)18;/h2-7,16H,23-24H2,1H3;1H4
InChIKeyHAMCFHVOTSSGRA-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.00
Rot. Bonds2

About 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane

2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane (PubChem CID 158420909) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane.

Molecular Properties

Compound Name2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
PubChem CID158420909
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Name2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
SMILESC.COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(N)cc32)cc1Br
InChIInChI=1S/C20H14BrN3O4.CH4/c1-26-15-4-2-9(6-13(15)21)16-12(8-22)19(24)28-18-11-7-10(23)3-5-14(11)27-20(25)17(16)18;/h2-7,16H,23-24H2,1H3;1H4
InChIKeyHAMCFHVOTSSGRA-UHFFFAOYSA-N
XLogP4.00
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?
The IUPAC name of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane (CID 158420909) is 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane.
What is the SMILES notation for 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?
The canonical SMILES for 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane is C.COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(N)cc32)cc1Br.
What is the InChIKey of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?
The InChIKey is HAMCFHVOTSSGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O4.CH4/c1-26-15-4-2-9(6-13(15)21)16-12(8-22)19(24)28-18-11-7-10(23)3-5-14(11)27-20(25)17(16)18;/h2-7,16H,23-24H2,1H3;1H4.
What are the key properties of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?
2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane has a molecular weight of 456.30 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane is sourced from PubChem (CID 158420909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).