3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate

C13H12ClN2O3- — CID 170991129

IUPAC3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate
SMILESCC(C)(Cc1cc2c(Cl)ncnc2cc1O)C(=O)[O-]
InChIInChI=1S/C13H13ClN2O3/c1-13(2,12(18)19)5-7-3-8-9(4-10(7)17)15-6-16-11(8)14/h3-4,6,17H,5H2,1-2H3,(H,18,19)/p-1
InChIKeyVZYPKZNGEHBNFS-UHFFFAOYSA-M
MW279.70 g/mol
LogP1.31
Rot. Bonds3

About 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate

3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate (PubChem CID 170991129) has the molecular formula C13H12ClN2O3- and a molecular weight of 279.70 g/mol. Its IUPAC name is 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate
PubChem CID170991129
Molecular FormulaC13H12ClN2O3-
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate
SMILESCC(C)(Cc1cc2c(Cl)ncnc2cc1O)C(=O)[O-]
InChIInChI=1S/C13H13ClN2O3/c1-13(2,12(18)19)5-7-3-8-9(4-10(7)17)15-6-16-11(8)14/h3-4,6,17H,5H2,1-2H3,(H,18,19)/p-1
InChIKeyVZYPKZNGEHBNFS-UHFFFAOYSA-M
XLogP1.31
TPSA86.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate?
The IUPAC name of 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate (CID 170991129) is 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate?
The canonical SMILES for 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate is CC(C)(Cc1cc2c(Cl)ncnc2cc1O)C(=O)[O-].
What is the InChIKey of 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate?
The InChIKey is VZYPKZNGEHBNFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClN2O3/c1-13(2,12(18)19)5-7-3-8-9(4-10(7)17)15-6-16-11(8)14/h3-4,6,17H,5H2,1-2H3,(H,18,19)/p-1.
What are the key properties of 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate?
3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate has a molecular weight of 279.70 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-7-hydroxyquinazolin-6-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 170991129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).