3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

C24H24N4O2 — CID 4044155

IUPAC3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOCCn1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C24H24N4O2/c1-17-15-20(18(2)27(17)13-14-30-3)16-25-28-23(19-9-5-4-6-10-19)26-22-12-8-7-11-21(22)24(28)29/h4-12,15-16H,13-14H2,1-3H3
InChIKeyUAAKYKOYVZNWQT-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.01
Rot. Bonds6

About 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 4044155) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID4044155
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOCCn1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C24H24N4O2/c1-17-15-20(18(2)27(17)13-14-30-3)16-25-28-23(19-9-5-4-6-10-19)26-22-12-8-7-11-21(22)24(28)29/h4-12,15-16H,13-14H2,1-3H3
InChIKeyUAAKYKOYVZNWQT-UHFFFAOYSA-N
XLogP4.01
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923
3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5159761
3-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5190057
3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4655579
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
CID 3291481
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
CID 3483713
3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405167
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058327
methyl 2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126409391
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126307982
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135452571

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (CID 4044155) is 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is COCCn1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C.
What is the InChIKey of 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is UAAKYKOYVZNWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17-15-20(18(2)27(17)13-14-30-3)16-25-28-23(19-9-5-4-6-10-19)26-22-12-8-7-11-21(22)24(28)29/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 400.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 4044155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).