3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

C20H15ClF2N4O3S — CID 55996611

IUPAC3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C20H15ClF2N4O3S/c21-11-2-4-15-13(8-11)18(29)27(16-5-3-12(22)9-14(16)23)20(25-15)31-7-1-6-26-17(28)10-24-19(26)30/h2-5,8-9H,1,6-7,10H2,(H,24,30)
InChIKeyLLOMBOREVHJFPF-UHFFFAOYSA-N
MW464.88 g/mol
LogP3.35
Rot. Bonds6

About 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (PubChem CID 55996611) has the molecular formula C20H15ClF2N4O3S and a molecular weight of 464.88 g/mol. Its IUPAC name is 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
PubChem CID55996611
Molecular FormulaC20H15ClF2N4O3S
Molecular Weight464.88 g/mol
Exact Mass464.05
IUPAC Name3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C20H15ClF2N4O3S/c21-11-2-4-15-13(8-11)18(29)27(16-5-3-12(22)9-14(16)23)20(25-15)31-7-1-6-26-17(28)10-24-19(26)30/h2-5,8-9H,1,6-7,10H2,(H,24,30)
InChIKeyLLOMBOREVHJFPF-UHFFFAOYSA-N
XLogP3.35
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55856071
3-[3-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55855947
6-chloro-3-(2,4-difluorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 41148502
3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 112796267
6-chloro-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 25471555
3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857104
6-chloro-3-(2,4-difluorophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 136966181
3-[3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55997125
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55996229
3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 35356481
3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55997765

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (CID 55996611) is 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The InChIKey is LLOMBOREVHJFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O3S/c21-11-2-4-15-13(8-11)18(29)27(16-5-3-12(22)9-14(16)23)20(25-15)31-7-1-6-26-17(28)10-24-19(26)30/h2-5,8-9H,1,6-7,10H2,(H,24,30).
What are the key properties of 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione has a molecular weight of 464.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55996611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).