1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

C27H23BrN2O2 — CID 59259095

IUPAC1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(Br)cc1
InChIInChI=1S/C27H23BrN2O2/c1-4-15-32-23-13-14-25-24(16-23)26(21-9-7-20(8-10-21)18(2)3)29-27(31)30(25)17-19-5-11-22(28)12-6-19/h1,5-14,16,18H,15,17H2,2-3H3
InChIKeyKIZITKARUSPCHY-UHFFFAOYSA-N
MW487.40 g/mol
LogP6.01
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 59259095) has the molecular formula C27H23BrN2O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID59259095
Molecular FormulaC27H23BrN2O2
Molecular Weight487.40 g/mol
Exact Mass486.09
IUPAC Name1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(Br)cc1
InChIInChI=1S/C27H23BrN2O2/c1-4-15-32-23-13-14-25-24(16-23)26(21-9-7-20(8-10-21)18(2)3)29-27(31)30(25)17-19-5-11-22(28)12-6-19/h1,5-14,16,18H,15,17H2,2-3H3
InChIKeyKIZITKARUSPCHY-UHFFFAOYSA-N
XLogP6.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Atf-936
CID 44201334
1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-thione
CID 10028311
Calcium-Sensing Receptor Antagonists I
CID 10109178
1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 10115992
6-Allyloxy-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 10133274
1-Benzyl-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 10158373
4-(4-Isopropyl-phenyl)-1-(4-methyl-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140595
1-(4-Ethyl-benzyl)-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140596
4-(4-Isopropyl-phenyl)-1-(4-methoxy-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140791
1-(4-Ethoxy-benzyl)-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140792
{4-[4-(4-Isopropyl-phenyl)-2-oxo-6-propargyloxy-2H-quinazolin-1-ylmethyl]-phenoxy}-acetic acid
CID 45140793
4-(4-Isopropyl-phenyl)-1-(3-methyl-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140794

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 59259095) is 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is KIZITKARUSPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O2/c1-4-15-32-23-13-14-25-24(16-23)26(21-9-7-20(8-10-21)18(2)3)29-27(31)30(25)17-19-5-11-22(28)12-6-19/h1,5-14,16,18H,15,17H2,2-3H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 487.40 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 59259095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).