3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one

C24H26BrN3O2 — CID 164625640

IUPAC3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCBr)C(=O)N2C
InChIInChI=1S/C24H26BrN3O2/c1-16-22(17(2)30-26-16)19-11-12-21-20(15-19)23(18-9-5-4-6-10-18)28(14-8-7-13-25)24(29)27(21)3/h4-6,9-12,15,23H,7-8,13-14H2,1-3H3
InChIKeyIBTAUJYONSHPKW-UHFFFAOYSA-N
MW468.40 g/mol
LogP6.09
Rot. Bonds6

About 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one

3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one (PubChem CID 164625640) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one
PubChem CID164625640
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC Name3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCBr)C(=O)N2C
InChIInChI=1S/C24H26BrN3O2/c1-16-22(17(2)30-26-16)19-11-12-21-20(15-19)23(18-9-5-4-6-10-18)28(14-8-7-13-25)24(29)27(21)3/h4-6,9-12,15,23H,7-8,13-14H2,1-3H3
InChIKeyIBTAUJYONSHPKW-UHFFFAOYSA-N
XLogP6.09
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
The IUPAC name of 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one (CID 164625640) is 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one.
What is the SMILES notation for 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
The canonical SMILES for 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one is Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCBr)C(=O)N2C.
What is the InChIKey of 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
The InChIKey is IBTAUJYONSHPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2/c1-16-22(17(2)30-26-16)19-11-12-21-20(15-19)23(18-9-5-4-6-10-18)28(14-8-7-13-25)24(29)27(21)3/h4-6,9-12,15,23H,7-8,13-14H2,1-3H3.
What are the key properties of 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one has a molecular weight of 468.40 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one is sourced from PubChem (CID 164625640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).