4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile

C21H18N4O — CID 70809189

IUPAC4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile
SMILESCOCc1ccccc1C#CCCNc1ncnc2ccc(C#N)cc12
InChIInChI=1S/C21H18N4O/c1-26-14-18-8-3-2-6-17(18)7-4-5-11-23-21-19-12-16(13-22)9-10-20(19)24-15-25-21/h2-3,6,8-10,12,15H,5,11,14H2,1H3,(H,23,24,25)
InChIKeyJGSUFPCYNBMJDK-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.50
Rot. Bonds5

About 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile

4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile (PubChem CID 70809189) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile
PubChem CID70809189
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile
SMILESCOCc1ccccc1C#CCCNc1ncnc2ccc(C#N)cc12
InChIInChI=1S/C21H18N4O/c1-26-14-18-8-3-2-6-17(18)7-4-5-11-23-21-19-12-16(13-22)9-10-20(19)24-15-25-21/h2-3,6,8-10,12,15H,5,11,14H2,1H3,(H,23,24,25)
InChIKeyJGSUFPCYNBMJDK-UHFFFAOYSA-N
XLogP3.50
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile (CID 70809189) is 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile is COCc1ccccc1C#CCCNc1ncnc2ccc(C#N)cc12.
What is the InChIKey of 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile?
The InChIKey is JGSUFPCYNBMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-26-14-18-8-3-2-6-17(18)7-4-5-11-23-21-19-12-16(13-22)9-10-20(19)24-15-25-21/h2-3,6,8-10,12,15H,5,11,14H2,1H3,(H,23,24,25).
What are the key properties of 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile?
4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(methoxymethyl)phenyl]but-3-ynylamino]quinazoline-6-carbonitrile is sourced from PubChem (CID 70809189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).