4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

About 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 90899661) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name	4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID	90899661
Molecular Formula	C19H19BrN4O2
Molecular Weight	415.29 g/mol
Exact Mass	414.07
IUPAC Name	4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
SMILES	[H]/N=C1\Oc2cc(C)n(C)c(=O)c2C(c2ccc(N(C)C)c(Br)c2)C1C#N
InChI	InChI=1S/C19H19BrN4O2/c1-10-7-15-17(19(25)24(10)4)16(12(9-21)18(22)26-15)11-5-6-14(23(2)3)13(20)8-11/h5-8,12,16,22H,1-4H3/b22-18-
InChIKey	ZQIPKSSCJLNDDI-PYCFMQQDSA-N
XLogP	3.16
TPSA	82.11 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.29
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (CID 90899661) is 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is [H]/N=C1\Oc2cc(C)n(C)c(=O)c2C(c2ccc(N(C)C)c(Br)c2)C1C#N.

What is the InChIKey of 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is ZQIPKSSCJLNDDI-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-10-7-15-17(19(25)24(10)4)16(12(9-21)18(22)26-15)11-5-6-14(23(2)3)13(20)8-11/h5-8,12,16,22H,1-4H3/b22-18-.

What are the key properties of 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 415.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 90899661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).