2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C20H20BrN3O4 — CID 24853537

IUPAC2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCCOc1c(Br)cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1OC
InChIInChI=1S/C20H20BrN3O4/c1-5-27-18-13(21)7-11(8-15(18)26-4)16-12(9-22)19(23)28-14-6-10(2)24(3)20(25)17(14)16/h6-8,16H,5,23H2,1-4H3
InChIKeyCFZNESQDCMWSQV-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.08
Rot. Bonds4

About 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 24853537) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID24853537
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCCOc1c(Br)cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1OC
InChIInChI=1S/C20H20BrN3O4/c1-5-27-18-13(21)7-11(8-15(18)26-4)16-12(9-22)19(23)28-14-6-10(2)24(3)20(25)17(14)16/h6-8,16H,5,23H2,1-4H3
InChIKeyCFZNESQDCMWSQV-UHFFFAOYSA-N
XLogP3.08
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 24853537) is 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is CCOc1c(Br)cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is CFZNESQDCMWSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-5-27-18-13(21)7-11(8-15(18)26-4)16-12(9-22)19(23)28-14-6-10(2)24(3)20(25)17(14)16/h6-8,16H,5,23H2,1-4H3.
What are the key properties of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 446.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 24853537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).