9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane

C21H29BrN4O2S — CID 177202700

IUPAC9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane
SMILESC=C(C)Cn1c(=O)c2cc(SC)cc(Br)c2n2cnc(C(=O)NC)c12.CC.CC
InChIInChI=1S/C17H17BrN4O2S.2C2H6/c1-9(2)7-21-16-13(15(23)19-3)20-8-22(16)14-11(17(21)24)5-10(25-4)6-12(14)18;2*1-2/h5-6,8H,1,7H2,2-4H3,(H,19,23);2*1-2H3
InChIKeyQURVZCZZOPTXEY-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.12
Rot. Bonds4

About 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane

9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane (PubChem CID 177202700) has the molecular formula C21H29BrN4O2S and a molecular weight of 481.46 g/mol. Its IUPAC name is 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane.

Molecular Properties

Compound Name9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane
PubChem CID177202700
Molecular FormulaC21H29BrN4O2S
Molecular Weight481.46 g/mol
Exact Mass480.12
IUPAC Name9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane
SMILESC=C(C)Cn1c(=O)c2cc(SC)cc(Br)c2n2cnc(C(=O)NC)c12.CC.CC
InChIInChI=1S/C17H17BrN4O2S.2C2H6/c1-9(2)7-21-16-13(15(23)19-3)20-8-22(16)14-11(17(21)24)5-10(25-4)6-12(14)18;2*1-2/h5-6,8H,1,7H2,2-4H3,(H,19,23);2*1-2H3
InChIKeyQURVZCZZOPTXEY-UHFFFAOYSA-N
XLogP5.12
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane?
The IUPAC name of 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane (CID 177202700) is 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane.
What is the SMILES notation for 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane?
The canonical SMILES for 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane is C=C(C)Cn1c(=O)c2cc(SC)cc(Br)c2n2cnc(C(=O)NC)c12.CC.CC.
What is the InChIKey of 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane?
The InChIKey is QURVZCZZOPTXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S.2C2H6/c1-9(2)7-21-16-13(15(23)19-3)20-8-22(16)14-11(17(21)24)5-10(25-4)6-12(14)18;2*1-2/h5-6,8H,1,7H2,2-4H3,(H,19,23);2*1-2H3.
What are the key properties of 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane?
9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane has a molecular weight of 481.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-methyl-4-(2-methylprop-2-enyl)-7-methylsulfanyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide;ethane is sourced from PubChem (CID 177202700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).