7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline

C41H30N8O — CID 89487112

IUPAC7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline
SMILESCOc1ccc2cnc(C#Cc3nc(-c4ccccc4)cn3C)nc2c1.Cn1cc(-c2ccccc2)nc1C#Cc1ncc2ccccc2n1
InChIInChI=1S/C21H16N4O.C20H14N4/c1-25-14-19(15-6-4-3-5-7-15)24-21(25)11-10-20-22-13-16-8-9-17(26-2)12-18(16)23-20;1-24-14-18(15-7-3-2-4-8-15)23-20(24)12-11-19-21-13-16-9-5-6-10-17(16)22-19/h3-9,12-14H,1-2H3;2-10,13-14H,1H3
InChIKeyRJENBNGXICHUSF-UHFFFAOYSA-N
MW650.75 g/mol
LogP6.87
Rot. Bonds3

About 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline

7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline (PubChem CID 89487112) has the molecular formula C41H30N8O and a molecular weight of 650.75 g/mol. Its IUPAC name is 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline.

Molecular Properties

Compound Name7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline
PubChem CID89487112
Molecular FormulaC41H30N8O
Molecular Weight650.75 g/mol
Exact Mass650.25
IUPAC Name7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline
SMILESCOc1ccc2cnc(C#Cc3nc(-c4ccccc4)cn3C)nc2c1.Cn1cc(-c2ccccc2)nc1C#Cc1ncc2ccccc2n1
InChIInChI=1S/C21H16N4O.C20H14N4/c1-25-14-19(15-6-4-3-5-7-15)24-21(25)11-10-20-22-13-16-8-9-17(26-2)12-18(16)23-20;1-24-14-18(15-7-3-2-4-8-15)23-20(24)12-11-19-21-13-16-9-5-6-10-17(16)22-19/h3-9,12-14H,1-2H3;2-10,13-14H,1H3
InChIKeyRJENBNGXICHUSF-UHFFFAOYSA-N
XLogP6.87
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline?
The IUPAC name of 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline (CID 89487112) is 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline.
What is the SMILES notation for 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline?
The canonical SMILES for 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline is COc1ccc2cnc(C#Cc3nc(-c4ccccc4)cn3C)nc2c1.Cn1cc(-c2ccccc2)nc1C#Cc1ncc2ccccc2n1.
What is the InChIKey of 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline?
The InChIKey is RJENBNGXICHUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O.C20H14N4/c1-25-14-19(15-6-4-3-5-7-15)24-21(25)11-10-20-22-13-16-8-9-17(26-2)12-18(16)23-20;1-24-14-18(15-7-3-2-4-8-15)23-20(24)12-11-19-21-13-16-9-5-6-10-17(16)22-19/h3-9,12-14H,1-2H3;2-10,13-14H,1H3.
What are the key properties of 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline?
7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline has a molecular weight of 650.75 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]quinazoline is sourced from PubChem (CID 89487112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).