5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile

C21H20BrN3OS — CID 112783579

IUPAC5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile
SMILESCC(c1ccccc1)n1c(SCCCCC#N)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrN3OS/c1-15(16-8-4-2-5-9-16)25-20(26)18-14-17(22)10-11-19(18)24-21(25)27-13-7-3-6-12-23/h2,4-5,8-11,14-15H,3,6-7,13H2,1H3
InChIKeyYCKULQNHYKGFNK-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.55
Rot. Bonds7

About 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile

5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile (PubChem CID 112783579) has the molecular formula C21H20BrN3OS and a molecular weight of 442.38 g/mol. Its IUPAC name is 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile.

Molecular Properties

Compound Name5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile
PubChem CID112783579
Molecular FormulaC21H20BrN3OS
Molecular Weight442.38 g/mol
Exact Mass441.05
IUPAC Name5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile
SMILESCC(c1ccccc1)n1c(SCCCCC#N)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrN3OS/c1-15(16-8-4-2-5-9-16)25-20(26)18-14-17(22)10-11-19(18)24-21(25)27-13-7-3-6-12-23/h2,4-5,8-11,14-15H,3,6-7,13H2,1H3
InChIKeyYCKULQNHYKGFNK-UHFFFAOYSA-N
XLogP5.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 26012472
6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one
CID 24562157
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857104
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid
CID 44590762
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 8676237

Frequently Asked Questions

What is the IUPAC name of 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile?
The IUPAC name of 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile (CID 112783579) is 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile.
What is the SMILES notation for 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile?
The canonical SMILES for 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile is CC(c1ccccc1)n1c(SCCCCC#N)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile?
The InChIKey is YCKULQNHYKGFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3OS/c1-15(16-8-4-2-5-9-16)25-20(26)18-14-17(22)10-11-19(18)24-21(25)27-13-7-3-6-12-23/h2,4-5,8-11,14-15H,3,6-7,13H2,1H3.
What are the key properties of 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile?
5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile has a molecular weight of 442.38 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile is sourced from PubChem (CID 112783579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).