7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane

C22H23Br2IN4O2 — CID 157465829

IUPAC7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane
SMILESCCCI.CCCn1cnc2cc(Br)ccc2c1=O.O=c1[nH]cnc2cc(Br)ccc12
InChIInChI=1S/C11H11BrN2O.C8H5BrN2O.C3H7I/c1-2-5-14-7-13-10-6-8(12)3-4-9(10)11(14)15;9-5-1-2-6-7(3-5)10-4-11-8(6)12;1-2-3-4/h3-4,6-7H,2,5H2,1H3;1-4H,(H,10,11,12);2-3H2,1H3
InChIKeyBULSMJWDTJDFMH-UHFFFAOYSA-N
MW662.16 g/mol
LogP6.09
Rot. Bonds3

About 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane

7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane (PubChem CID 157465829) has the molecular formula C22H23Br2IN4O2 and a molecular weight of 662.16 g/mol. Its IUPAC name is 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane.

Molecular Properties

Compound Name7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane
PubChem CID157465829
Molecular FormulaC22H23Br2IN4O2
Molecular Weight662.16 g/mol
Exact Mass659.92
IUPAC Name7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane
SMILESCCCI.CCCn1cnc2cc(Br)ccc2c1=O.O=c1[nH]cnc2cc(Br)ccc12
InChIInChI=1S/C11H11BrN2O.C8H5BrN2O.C3H7I/c1-2-5-14-7-13-10-6-8(12)3-4-9(10)11(14)15;9-5-1-2-6-7(3-5)10-4-11-8(6)12;1-2-3-4/h3-4,6-7H,2,5H2,1H3;1-4H,(H,10,11,12);2-3H2,1H3
InChIKeyBULSMJWDTJDFMH-UHFFFAOYSA-N
XLogP6.09
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-pent-4-enylquinazolin-4-one
CID 78992940
7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one
CID 78961139
7-bromo-3-(2-phenylethyl)quinazolin-4-one
CID 79035663
7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one
CID 103710587
3-propylquinazolin-4-one
CID 529124
7-bromo-3-[2-(2-methylpropoxy)ethyl]quinazolin-4-one
CID 106455785
7-[2-(4-fluorophenyl)ethynyl]-3-propylquinazolin-4-one
CID 58574886
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
4-oxo-3-propylquinazoline-7-carbohydrazide
CID 66485394
2-(7-bromo-4-oxoquinazolin-3-yl)-N,N-dimethylacetamide
CID 78961217
2-(7-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-ethylacetamide
CID 78961116
7-bromo-3-[(E)-3-chloroprop-2-enyl]quinazolin-4-one
CID 81435822

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane?
The IUPAC name of 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane (CID 157465829) is 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane.
What is the SMILES notation for 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane?
The canonical SMILES for 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane is CCCI.CCCn1cnc2cc(Br)ccc2c1=O.O=c1[nH]cnc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane?
The InChIKey is BULSMJWDTJDFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O.C8H5BrN2O.C3H7I/c1-2-5-14-7-13-10-6-8(12)3-4-9(10)11(14)15;9-5-1-2-6-7(3-5)10-4-11-8(6)12;1-2-3-4/h3-4,6-7H,2,5H2,1H3;1-4H,(H,10,11,12);2-3H2,1H3.
What are the key properties of 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane?
7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane has a molecular weight of 662.16 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane is sourced from PubChem (CID 157465829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).