3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione

C28H23FN4O3 — CID 3417279

IUPAC3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C28H23FN4O3/c1-18-14-21(16-30-33-27(34)25-8-3-4-9-26(25)31-28(33)35)19(2)32(18)23-10-12-24(13-11-23)36-17-20-6-5-7-22(29)15-20/h3-16H,17H2,1-2H3,(H,31,35)
InChIKeyZJUWSEXTSAXZBX-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.70
Rot. Bonds6

About 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3417279) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3417279
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C28H23FN4O3/c1-18-14-21(16-30-33-27(34)25-8-3-4-9-26(25)31-28(33)35)19(2)32(18)23-10-12-24(13-11-23)36-17-20-6-5-7-22(29)15-20/h3-16H,17H2,1-2H3,(H,31,35)
InChIKeyZJUWSEXTSAXZBX-UHFFFAOYSA-N
XLogP4.70
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126357381
3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126358749
3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347582
3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126363711
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3892535
3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
CID 126297981
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126315392
3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4694424
6-bromo-2-butyl-3-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323198
2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126299393
3-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126295516
3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361284

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione (CID 3417279) is 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione is Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is ZJUWSEXTSAXZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-18-14-21(16-30-33-27(34)25-8-3-4-9-26(25)31-28(33)35)19(2)32(18)23-10-12-24(13-11-23)36-17-20-6-5-7-22(29)15-20/h3-16H,17H2,1-2H3,(H,31,35).
What are the key properties of 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 482.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3417279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).