3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

C18H21BrN4O3S — CID 55857104

IUPAC3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESCC(C)Cn1c(SCCCN2C(=O)CNC2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H21BrN4O3S/c1-11(2)10-23-16(25)13-8-12(19)4-5-14(13)21-18(23)27-7-3-6-22-15(24)9-20-17(22)26/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,20,26)
InChIKeyWCDBWQZXMYGOQL-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.85
Rot. Bonds7

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

3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (PubChem CID 55857104) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
PubChem CID55857104
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC Name3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESCC(C)Cn1c(SCCCN2C(=O)CNC2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H21BrN4O3S/c1-11(2)10-23-16(25)13-8-12(19)4-5-14(13)21-18(23)27-7-3-6-22-15(24)9-20-17(22)26/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,20,26)
InChIKeyWCDBWQZXMYGOQL-UHFFFAOYSA-N
XLogP2.85
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.85
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'}

Analyze 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55997765
6-bromo-3-(2-methylpropyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42032877
6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618729
6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 46806429
6-bromo-3-(2-methylpropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 38659183
3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55996611
3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857102
3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide
CID 56521716
6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567485
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (CID 55857104) is 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is CC(C)Cn1c(SCCCN2C(=O)CNC2=O)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The InChIKey is WCDBWQZXMYGOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-11(2)10-23-16(25)13-8-12(19)4-5-14(13)21-18(23)27-7-3-6-22-15(24)9-20-17(22)26/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,20,26).
What are the key properties of 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione has a molecular weight of 453.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55857104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).