5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile

C25H20N7+ — CID 146788170

IUPAC5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)[nH+]c(Nc3ccc(C#N)nc3)nc12
InChIInChI=1S/C25H19N7/c1-15-11-17(5-4-10-26)12-16(2)22(15)20-6-3-7-21-23(20)31-25(32-24(21)28)30-19-9-8-18(13-27)29-14-19/h3-9,11-12,14H,1-2H3,(H3,28,30,31,32)/p+1/b5-4+
InChIKeyRVHGXTSYOANKGB-SNAWJCMRSA-O
MW418.48 g/mol
LogP4.46
Rot. Bonds4

About 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile

5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 146788170) has the molecular formula C25H20N7+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile
PubChem CID146788170
Molecular FormulaC25H20N7+
Molecular Weight418.48 g/mol
Exact Mass418.18
IUPAC Name5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)[nH+]c(Nc3ccc(C#N)nc3)nc12
InChIInChI=1S/C25H19N7/c1-15-11-17(5-4-10-26)12-16(2)22(15)20-6-3-7-21-23(20)31-25(32-24(21)28)30-19-9-8-18(13-27)29-14-19/h3-9,11-12,14H,1-2H3,(H3,28,30,31,32)/p+1/b5-4+
InChIKeyRVHGXTSYOANKGB-SNAWJCMRSA-O
XLogP4.46
TPSA125.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile (CID 146788170) is 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)[nH+]c(Nc3ccc(C#N)nc3)nc12.
What is the InChIKey of 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is RVHGXTSYOANKGB-SNAWJCMRSA-O. The full InChI is InChI=1S/C25H19N7/c1-15-11-17(5-4-10-26)12-16(2)22(15)20-6-3-7-21-23(20)31-25(32-24(21)28)30-19-9-8-18(13-27)29-14-19/h3-9,11-12,14H,1-2H3,(H3,28,30,31,32)/p+1/b5-4+.
What are the key properties of 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 418.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 146788170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).