2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone

C21H18N4O — CID 160792121

IUPAC2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone
SMILES[2H]c1c([2H])c(C(=O)Cc2ncc3ccc(-c4cncn4C)cc3n2)c([2H])c([2H])c1C
InChIInChI=1S/C21H18N4O/c1-14-3-5-15(6-4-14)20(26)10-21-23-11-17-8-7-16(9-18(17)24-21)19-12-22-13-25(19)2/h3-9,11-13H,10H2,1-2H3/i3D,4D,5D,6D
InChIKeySBYROOIXLLDBJZ-LNFUJOGGSA-N
MW346.43 g/mol
LogP3.76
Rot. Bonds4

About 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone

2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone (PubChem CID 160792121) has the molecular formula C21H18N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone
PubChem CID160792121
Molecular FormulaC21H18N4O
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone
SMILES[2H]c1c([2H])c(C(=O)Cc2ncc3ccc(-c4cncn4C)cc3n2)c([2H])c([2H])c1C
InChIInChI=1S/C21H18N4O/c1-14-3-5-15(6-4-14)20(26)10-21-23-11-17-8-7-16(9-18(17)24-21)19-12-22-13-25(19)2/h3-9,11-13H,10H2,1-2H3/i3D,4D,5D,6D
InChIKeySBYROOIXLLDBJZ-LNFUJOGGSA-N
XLogP3.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone?
The IUPAC name of 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone (CID 160792121) is 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone?
The canonical SMILES for 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone is [2H]c1c([2H])c(C(=O)Cc2ncc3ccc(-c4cncn4C)cc3n2)c([2H])c([2H])c1C.
What is the InChIKey of 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone?
The InChIKey is SBYROOIXLLDBJZ-LNFUJOGGSA-N. The full InChI is InChI=1S/C21H18N4O/c1-14-3-5-15(6-4-14)20(26)10-21-23-11-17-8-7-16(9-18(17)24-21)19-12-22-13-25(19)2/h3-9,11-13H,10H2,1-2H3/i3D,4D,5D,6D.
What are the key properties of 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone?
2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone is sourced from PubChem (CID 160792121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).