6,7-dimethoxy-4-(2-phenylethynyl)quinazoline

C18H14N2O2 — CID 18770812

IUPAC6,7-dimethoxy-4-(2-phenylethynyl)quinazoline
SMILESCOc1cc2ncnc(C#Cc3ccccc3)c2cc1OC
InChIInChI=1S/C18H14N2O2/c1-21-17-10-14-15(9-8-13-6-4-3-5-7-13)19-12-20-16(14)11-18(17)22-2/h3-7,10-12H,1-2H3
InChIKeyASHKAXPHUUQQTC-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.05
Rot. Bonds2

About 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline

6,7-dimethoxy-4-(2-phenylethynyl)quinazoline (PubChem CID 18770812) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-(2-phenylethynyl)quinazoline
PubChem CID18770812
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name6,7-dimethoxy-4-(2-phenylethynyl)quinazoline
SMILESCOc1cc2ncnc(C#Cc3ccccc3)c2cc1OC
InChIInChI=1S/C18H14N2O2/c1-21-17-10-14-15(9-8-13-6-4-3-5-7-13)19-12-20-16(14)11-18(17)22-2/h3-7,10-12H,1-2H3
InChIKeyASHKAXPHUUQQTC-UHFFFAOYSA-N
XLogP3.05
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline?
The IUPAC name of 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline (CID 18770812) is 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline?
The canonical SMILES for 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline is COc1cc2ncnc(C#Cc3ccccc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline?
The InChIKey is ASHKAXPHUUQQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-21-17-10-14-15(9-8-13-6-4-3-5-7-13)19-12-20-16(14)11-18(17)22-2/h3-7,10-12H,1-2H3.
What are the key properties of 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline?
6,7-dimethoxy-4-(2-phenylethynyl)quinazoline has a molecular weight of 290.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(2-phenylethynyl)quinazoline is sourced from PubChem (CID 18770812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).