3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one

C17H15N3O2 — CID 127257164

IUPAC3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one
SMILESC/C(=N\O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-11(19-22)13-7-9-14(10-8-13)20-12(2)18-16-6-4-3-5-15(16)17(20)21/h3-10,22H,1-2H3/b19-11+
InChIKeyPPHXKGYHMCPQAS-YBFXNURJSA-N
MW293.33 g/mol
LogP2.89
Rot. Bonds2

About 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one

3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one (PubChem CID 127257164) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one
PubChem CID127257164
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one
SMILESC/C(=N\O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-11(19-22)13-7-9-14(10-8-13)20-12(2)18-16-6-4-3-5-15(16)17(20)21/h3-10,22H,1-2H3/b19-11+
InChIKeyPPHXKGYHMCPQAS-YBFXNURJSA-N
XLogP2.89
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]quinazolin-4-one
CID 17471641
4-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294843
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
3-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-2-methylquinazolin-4-one
CID 126769930
N-benzyl-N-ethyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776780
3-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-2-methylquinazolin-4-one
CID 126783335
2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one
CID 156587843
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294903
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294898
2-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]benzamide
CID 9399217
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 39777242

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one (CID 127257164) is 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one is C/C(=N\O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one?
The InChIKey is PPHXKGYHMCPQAS-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11(19-22)13-7-9-14(10-8-13)20-12(2)18-16-6-4-3-5-15(16)17(20)21/h3-10,22H,1-2H3/b19-11+.
What are the key properties of 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one?
3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one has a molecular weight of 293.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 127257164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).