2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one

C17H16N2O — CID 71316434

IUPAC2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccccc1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3/i1D3,3D2
InChIKeyUVTJKLLUVOTSOB-WNWXXORZSA-N
MW269.36 g/mol
LogP3.26
Rot. Bonds3

About 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one

2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one (PubChem CID 71316434) has the molecular formula C17H16N2O and a molecular weight of 269.36 g/mol. Its IUPAC name is 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one
PubChem CID71316434
Molecular FormulaC17H16N2O
Molecular Weight269.36 g/mol
Exact Mass269.16
IUPAC Name2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccccc1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3/i1D3,3D2
InChIKeyUVTJKLLUVOTSOB-WNWXXORZSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-3-methylphenyl)-2-methylquinazolin-4-one
CID 3031678
2-(chloromethyl)-3-(2-ethylphenyl)quinazolin-4-one
CID 61064059
CID 131876705
CID 131876705
3-(4-hydroxy-2-methylphenyl)-2-methylquinazolin-4-one
CID 21143
2-methyl-3-(2-morpholin-4-ylphenyl)quinazolin-4-one
CID 45258529
3-(2,4-difluorophenyl)-2-methylquinazolin-4-one
CID 2824755
2-methyl-3-(2-methyl-3-trimethylsilyloxyphenyl)quinazolin-4-one
CID 629564
3-[2-(1H-benzimidazol-2-yl)phenyl]-2-methylquinazolin-4-one
CID 71327930
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
7-hydroxy-2-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 5377276
3-(2-ethoxy-5-methylphenyl)-2-methylquinazolin-4-one
CID 137304038
3-(2-ethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 8665814

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one (CID 71316434) is 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one is [2H]C([2H])([2H])C([2H])([2H])c1ccccc1-n1c(C)nc2ccccc2c1=O.
What is the InChIKey of 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one?
The InChIKey is UVTJKLLUVOTSOB-WNWXXORZSA-N. The full InChI is InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3/i1D3,3D2.
What are the key properties of 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one?
2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one has a molecular weight of 269.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(1,1,2,2,2-pentadeuterioethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 71316434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).