6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one

C13H11BrN2O — CID 170466883

IUPAC6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C#CCCBr)cc2c(=O)[nH]1
InChIInChI=1S/C13H11BrN2O/c1-9-15-12-6-5-10(4-2-3-7-14)8-11(12)13(17)16-9/h5-6,8H,3,7H2,1H3,(H,15,16,17)
InChIKeyAUENIBWNPAPPLN-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.37
Rot. Bonds1

About 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one

6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one (PubChem CID 170466883) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one
PubChem CID170466883
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C#CCCBr)cc2c(=O)[nH]1
InChIInChI=1S/C13H11BrN2O/c1-9-15-12-6-5-10(4-2-3-7-14)8-11(12)13(17)16-9/h5-6,8H,3,7H2,1H3,(H,15,16,17)
InChIKeyAUENIBWNPAPPLN-UHFFFAOYSA-N
XLogP2.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
CID 170466882
6-methoxy-2-methyl-3H-quinazolin-4-one
CID 135449497
2-methyl-6-methylsulfonyl-3H-quinazolin-4-one
CID 137009985
6-(4-bromobut-1-ynyl)-4-chloroquinoline
CID 170466829
ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
CID 144970383
6,7-difluoro-2-methyl-3H-quinazolin-4-one
CID 135742282
2-methyl-6-[(4-methylphenyl)methylamino]-3H-quinazolin-4-one
CID 137101004
6-(4-hydroxybut-1-enyl)-2-methyl-3H-quinazolin-4-one
CID 170477339
methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
CID 170469653
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
ethane;2-methyl-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
CID 142217588

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one (CID 170466883) is 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one is Cc1nc2ccc(C#CCCBr)cc2c(=O)[nH]1.
What is the InChIKey of 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one?
The InChIKey is AUENIBWNPAPPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-9-15-12-6-5-10(4-2-3-7-14)8-11(12)13(17)16-9/h5-6,8H,3,7H2,1H3,(H,15,16,17).
What are the key properties of 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one?
6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one has a molecular weight of 291.15 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 170466883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).