2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C19H18BrN3O3 — CID 4895031

IUPAC2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOCCn1c(C)cc2c(c1=O)C(c1ccc(Br)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C19H18BrN3O3/c1-11-9-15-17(19(24)23(11)7-8-25-2)16(14(10-21)18(22)26-15)12-3-5-13(20)6-4-12/h3-6,9,16H,7-8,22H2,1-2H3
InChIKeyAUWJFEBGTNAWEI-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.78
Rot. Bonds4

About 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4895031) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4895031
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOCCn1c(C)cc2c(c1=O)C(c1ccc(Br)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C19H18BrN3O3/c1-11-9-15-17(19(24)23(11)7-8-25-2)16(14(10-21)18(22)26-15)12-3-5-13(20)6-4-12/h3-6,9,16H,7-8,22H2,1-2H3
InChIKeyAUWJFEBGTNAWEI-UHFFFAOYSA-N
XLogP2.78
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4891815
2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4887217
2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475544
2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2754014
2-amino-6-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3773637
2-amino-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475716
2-amino-6-[3-(diethylamino)propyl]-7-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661945
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661896
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16803411
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952
2-amino-4-(4-fluorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889697
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889080

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4895031) is 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COCCn1c(C)cc2c(c1=O)C(c1ccc(Br)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is AUWJFEBGTNAWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-11-9-15-17(19(24)23(11)7-8-25-2)16(14(10-21)18(22)26-15)12-3-5-13(20)6-4-12/h3-6,9,16H,7-8,22H2,1-2H3.
What are the key properties of 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 416.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4895031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).