1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea

C28H26ClF3N4O2 — CID 42721213

IUPAC1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H26ClF3N4O2/c1-3-5-14-35(28(38)34-24-13-10-17(30)15-22(24)32)25(4-2)26-33-23-9-7-6-8-19(23)27(37)36(26)18-11-12-21(31)20(29)16-18/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,34,38)
InChIKeyIQNYGGAQIIJOQH-UHFFFAOYSA-N
MW542.99 g/mol
LogP7.24
Rot. Bonds8

About 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea

1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea (PubChem CID 42721213) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea
PubChem CID42721213
Molecular FormulaC28H26ClF3N4O2
Molecular Weight542.99 g/mol
Exact Mass542.17
IUPAC Name1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H26ClF3N4O2/c1-3-5-14-35(28(38)34-24-13-10-17(30)15-22(24)32)25(4-2)26-33-23-9-7-6-8-19(23)27(37)36(26)18-11-12-21(31)20(29)16-18/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,34,38)
InChIKeyIQNYGGAQIIJOQH-UHFFFAOYSA-N
XLogP7.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea
CID 42715791
3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
CID 42657652
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42718720
1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
CID 42721265
3-(2,4-dichlorophenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42718667
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42721888
1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea
CID 42721167
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
1-butyl-3-(2-methylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 42716190

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea (CID 42721213) is 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea is CCCCN(C(=O)Nc1ccc(F)cc1F)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is IQNYGGAQIIJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-3-5-14-35(28(38)34-24-13-10-17(30)15-22(24)32)25(4-2)26-33-23-9-7-6-8-19(23)27(37)36(26)18-11-12-21(31)20(29)16-18/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,34,38).
What are the key properties of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea?
1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 542.99 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 42721213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).