3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C28H30N4O3 — CID 137125738

IUPAC3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2O)cc1C(C)C
InChIInChI=1S/C28H30N4O3/c1-17(2)22-15-23(18(3)13-26(22)35-6)27-30-24-10-8-7-9-21(24)28(34)32(27)29-16-19-11-12-20(31(4)5)14-25(19)33/h7-17,33H,1-6H3
InChIKeyAAZJDHOAIMEYMA-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.16
Rot. Bonds6

About 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 137125738) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
PubChem CID137125738
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2O)cc1C(C)C
InChIInChI=1S/C28H30N4O3/c1-17(2)22-15-23(18(3)13-26(22)35-6)27-30-24-10-8-7-9-21(24)28(34)32(27)29-16-19-11-12-20(31(4)5)14-25(19)33/h7-17,33H,1-6H3
InChIKeyAAZJDHOAIMEYMA-UHFFFAOYSA-N
XLogP5.16
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126309251
ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302098
ethyl (2R)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302095
3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137125787
N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126298456
3-[(4-methoxy-3-methylphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287933
3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126288888
3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137068183
3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126282046
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126285682
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126304589
3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137036296

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 137125738) is 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2O)cc1C(C)C.
What is the InChIKey of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is AAZJDHOAIMEYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17(2)22-15-23(18(3)13-26(22)35-6)27-30-24-10-8-7-9-21(24)28(34)32(27)29-16-19-11-12-20(31(4)5)14-25(19)33/h7-17,33H,1-6H3.
What are the key properties of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 470.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 137125738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).