3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea

C28H22F2N4O3 — CID 11670555

IUPAC3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1ccco1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C28H22F2N4O3/c1-18(33(17-23-8-5-15-37-23)28(36)31-21-7-4-6-20(30)16-21)26-32-25-10-3-2-9-24(25)27(35)34(26)22-13-11-19(29)12-14-22/h2-16,18H,17H2,1H3,(H,31,36)
InChIKeyKLYCTPLPJNZYMY-UHFFFAOYSA-N
MW500.51 g/mol
LogP6.05
Rot. Bonds6

About 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea

3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea (PubChem CID 11670555) has the molecular formula C28H22F2N4O3 and a molecular weight of 500.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea
PubChem CID11670555
Molecular FormulaC28H22F2N4O3
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1ccco1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C28H22F2N4O3/c1-18(33(17-23-8-5-15-37-23)28(36)31-21-7-4-6-20(30)16-21)26-32-25-10-3-2-9-24(25)27(35)34(26)22-13-11-19(29)12-14-22/h2-16,18H,17H2,1H3,(H,31,36)
InChIKeyKLYCTPLPJNZYMY-UHFFFAOYSA-N
XLogP6.05
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 42715522
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
CID 3903105
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
CID 42715840
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-methylurea
CID 3297749
1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 3958246
1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea
CID 3988443
ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 11547638
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-3-(3-chlorophenyl)-1-(furan-2-ylmethyl)urea
CID 42711213
1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42715578
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
CID 42728881
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 3274499
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)benzamide
CID 4014746

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea?
The IUPAC name of 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea (CID 11670555) is 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea?
The canonical SMILES for 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea is CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1ccco1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea?
The InChIKey is KLYCTPLPJNZYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O3/c1-18(33(17-23-8-5-15-37-23)28(36)31-21-7-4-6-20(30)16-21)26-32-25-10-3-2-9-24(25)27(35)34(26)22-13-11-19(29)12-14-22/h2-16,18H,17H2,1H3,(H,31,36).
What are the key properties of 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea?
3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea has a molecular weight of 500.51 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea is sourced from PubChem (CID 11670555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).