6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

C21H19BrN4OS2 — CID 24618729

IUPAC6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCC(C)Cn1c(SCc2csc(-c3ccccn3)n2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN4OS2/c1-13(2)10-26-20(27)16-9-14(22)6-7-17(16)25-21(26)29-12-15-11-28-19(24-15)18-5-3-4-8-23-18/h3-9,11,13H,10,12H2,1-2H3
InChIKeyKUCFSNHWZLQSCE-UHFFFAOYSA-N
MW487.45 g/mol
LogP5.63
Rot. Bonds6

About 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 24618729) has the molecular formula C21H19BrN4OS2 and a molecular weight of 487.45 g/mol. Its IUPAC name is 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID24618729
Molecular FormulaC21H19BrN4OS2
Molecular Weight487.45 g/mol
Exact Mass486.02
IUPAC Name6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCC(C)Cn1c(SCc2csc(-c3ccccn3)n2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN4OS2/c1-13(2)10-26-20(27)16-9-14(22)6-7-17(16)25-21(26)29-12-15-11-28-19(24-15)18-5-3-4-8-23-18/h3-9,11,13H,10,12H2,1-2H3
InChIKeyKUCFSNHWZLQSCE-UHFFFAOYSA-N
XLogP5.63
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46675462
3-(3-phenylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618720
6-bromo-3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 30425579
6-bromo-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CID 25307974
6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 46806421
6-bromo-3-(2-methylpropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 38659183
4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564988
3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857104
6-bromo-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37143581
6-bromo-3-(2-methylpropyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42032877
6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 60585759
5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 24592130

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 24618729) is 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is CC(C)Cn1c(SCc2csc(-c3ccccn3)n2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is KUCFSNHWZLQSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS2/c1-13(2)10-26-20(27)16-9-14(22)6-7-17(16)25-21(26)29-12-15-11-28-19(24-15)18-5-3-4-8-23-18/h3-9,11,13H,10,12H2,1-2H3.
What are the key properties of 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 487.45 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 24618729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).