3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one

C25H21N5O5 — CID 3753586

IUPAC3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
SMILESCC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,31H,15H2,1-2H3
InChIKeyQVZFZRUFDHPYPT-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.14
Rot. Bonds7

About 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one

3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one (PubChem CID 3753586) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
PubChem CID3753586
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
SMILESCC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,31H,15H2,1-2H3
InChIKeyQVZFZRUFDHPYPT-UHFFFAOYSA-N
XLogP4.14
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
The IUPAC name of 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one (CID 3753586) is 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
The canonical SMILES for 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one is CC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1.
What is the InChIKey of 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
The InChIKey is QVZFZRUFDHPYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,31H,15H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one has a molecular weight of 471.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one is sourced from PubChem (CID 3753586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).