3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea

C26H24F2N4O3 — CID 42722050

IUPAC3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
SMILESCCOc1ccc(-n2c(C(C)N(C)C(=O)Nc3ccc(F)cc3F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24F2N4O3/c1-4-35-19-12-10-18(11-13-19)32-24(29-22-8-6-5-7-20(22)25(32)33)16(2)31(3)26(34)30-23-14-9-17(27)15-21(23)28/h5-16H,4H2,1-3H3,(H,30,34)
InChIKeyNFHWPJBCJBVSIV-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.29
Rot. Bonds6

About 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea

3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea (PubChem CID 42722050) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
PubChem CID42722050
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
SMILESCCOc1ccc(-n2c(C(C)N(C)C(=O)Nc3ccc(F)cc3F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24F2N4O3/c1-4-35-19-12-10-18(11-13-19)32-24(29-22-8-6-5-7-20(22)25(32)33)16(2)31(3)26(34)30-23-14-9-17(27)15-21(23)28/h5-16H,4H2,1-3H3,(H,30,34)
InChIKeyNFHWPJBCJBVSIV-UHFFFAOYSA-N
XLogP5.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42718720
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42721888
ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 11547638
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea
CID 42715791
3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42721329
1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)-1-methylurea
CID 42722210
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N,3-dimethylbutanamide
CID 42716375
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570326
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-methylurea
CID 3297749
3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720618
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea
CID 42717811

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea (CID 42722050) is 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea is CCOc1ccc(-n2c(C(C)N(C)C(=O)Nc3ccc(F)cc3F)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The InChIKey is NFHWPJBCJBVSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-4-35-19-12-10-18(11-13-19)32-24(29-22-8-6-5-7-20(22)25(32)33)16(2)31(3)26(34)30-23-14-9-17(27)15-21(23)28/h5-16H,4H2,1-3H3,(H,30,34).
What are the key properties of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea has a molecular weight of 478.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea is sourced from PubChem (CID 42722050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).