3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

C28H28F2N4O2 — CID 42720618

IUPAC3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(F)cc1F)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C28H28F2N4O2/c1-5-14-33(28(36)32-24-13-12-20(29)16-22(24)30)19(4)26-31-23-9-7-6-8-21(23)27(35)34(26)25-15-17(2)10-11-18(25)3/h6-13,15-16,19H,5,14H2,1-4H3,(H,32,36)
InChIKeyOACZVRRDXDMKMV-UHFFFAOYSA-N
MW490.55 g/mol
LogP6.29
Rot. Bonds6

About 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (PubChem CID 42720618) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
PubChem CID42720618
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(F)cc1F)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C28H28F2N4O2/c1-5-14-33(28(36)32-24-13-12-20(29)16-22(24)30)19(4)26-31-23-9-7-6-8-21(23)27(35)34(26)25-15-17(2)10-11-18(25)3/h6-13,15-16,19H,5,14H2,1-4H3,(H,32,36)
InChIKeyOACZVRRDXDMKMV-UHFFFAOYSA-N
XLogP6.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)-1-propylurea
CID 3540139
3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42721329
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-ethyl-3-(2-methoxyphenyl)urea
CID 42720578
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42721888
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 4008835
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-1-(2-phenylethyl)urea
CID 42720705
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
CID 42720516
3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea
CID 42717811
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720531
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclobutanecarboxamide
CID 42720609
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (CID 42720618) is 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is CCCN(C(=O)Nc1ccc(F)cc1F)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The InChIKey is OACZVRRDXDMKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-5-14-33(28(36)32-24-13-12-20(29)16-22(24)30)19(4)26-31-23-9-7-6-8-21(23)27(35)34(26)25-15-17(2)10-11-18(25)3/h6-13,15-16,19H,5,14H2,1-4H3,(H,32,36).
What are the key properties of 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea has a molecular weight of 490.55 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is sourced from PubChem (CID 42720618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).