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

C18H16BrN3O3 — CID 23475537

IUPAC2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CCO)C(c1ccc(Br)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H16BrN3O3/c1-10-8-14-16(18(24)22(10)6-7-23)15(13(9-20)17(21)25-14)11-2-4-12(19)5-3-11/h2-5,8,15,23H,6-7,21H2,1H3
InChIKeyKIXNXJMMLDLJPD-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.13
Rot. Bonds3

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

2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 23475537) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID23475537
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CCO)C(c1ccc(Br)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H16BrN3O3/c1-10-8-14-16(18(24)22(10)6-7-23)15(13(9-20)17(21)25-14)11-2-4-12(19)5-3-11/h2-5,8,15,23H,6-7,21H2,1H3
InChIKeyKIXNXJMMLDLJPD-UHFFFAOYSA-N
XLogP2.13
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 23475537) is 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-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-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1CCO)C(c1ccc(Br)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is KIXNXJMMLDLJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-10-8-14-16(18(24)22(10)6-7-23)15(13(9-20)17(21)25-14)11-2-4-12(19)5-3-11/h2-5,8,15,23H,6-7,21H2,1H3.
What are the key properties of 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 402.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 23475537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).