(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate

C16H10Br2N2O5 — CID 135850158

IUPAC(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate
SMILESO=C(OCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)c1ccc(O)cc1O
InChIInChI=1S/C16H10Br2N2O5/c17-7-3-10-14(11(18)4-7)19-13(20-15(10)23)6-25-16(24)9-2-1-8(21)5-12(9)22/h1-5,21-22H,6H2,(H,19,20,23)
InChIKeyXPKJWGFNGQTXAL-UHFFFAOYSA-N
MW470.07 g/mol
LogP3.22
Rot. Bonds3

About (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate

(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate (PubChem CID 135850158) has the molecular formula C16H10Br2N2O5 and a molecular weight of 470.07 g/mol. Its IUPAC name is (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate
PubChem CID135850158
Molecular FormulaC16H10Br2N2O5
Molecular Weight470.07 g/mol
Exact Mass467.90
IUPAC Name(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate
SMILESO=C(OCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)c1ccc(O)cc1O
InChIInChI=1S/C16H10Br2N2O5/c17-7-3-10-14(11(18)4-7)19-13(20-15(10)23)6-25-16(24)9-2-1-8(21)5-12(9)22/h1-5,21-22H,6H2,(H,19,20,23)
InChIKeyXPKJWGFNGQTXAL-UHFFFAOYSA-N
XLogP3.22
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.07
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate?
The IUPAC name of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate (CID 135850158) is (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate.
What is the SMILES notation for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate?
The canonical SMILES for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate is O=C(OCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)c1ccc(O)cc1O.
What is the InChIKey of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate?
The InChIKey is XPKJWGFNGQTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2N2O5/c17-7-3-10-14(11(18)4-7)19-13(20-15(10)23)6-25-16(24)9-2-1-8(21)5-12(9)22/h1-5,21-22H,6H2,(H,19,20,23).
What are the key properties of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate?
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate has a molecular weight of 470.07 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate is sourced from PubChem (CID 135850158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).