3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one

C17H16N2O3 — CID 166385913

IUPAC3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one
SMILESCOc1ccc2ncn(C[C@@H](O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C17H16N2O3/c1-22-13-7-8-15-14(9-13)17(21)19(11-18-15)10-16(20)12-5-3-2-4-6-12/h2-9,11,16,20H,10H2,1H3/t16-/m1/s1
InChIKeyBWNCVXBZHAHKME-MRXNPFEDSA-N
MW296.33 g/mol
LogP2.14
Rot. Bonds4

About 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one

3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one (PubChem CID 166385913) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one
PubChem CID166385913
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one
SMILESCOc1ccc2ncn(C[C@@H](O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C17H16N2O3/c1-22-13-7-8-15-14(9-13)17(21)19(11-18-15)10-16(20)12-5-3-2-4-6-12/h2-9,11,16,20H,10H2,1H3/t16-/m1/s1
InChIKeyBWNCVXBZHAHKME-MRXNPFEDSA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one?
The IUPAC name of 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one (CID 166385913) is 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one.
What is the SMILES notation for 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one?
The canonical SMILES for 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one is COc1ccc2ncn(C[C@@H](O)c3ccccc3)c(=O)c2c1.
What is the InChIKey of 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one?
The InChIKey is BWNCVXBZHAHKME-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-13-7-8-15-14(9-13)17(21)19(11-18-15)10-16(20)12-5-3-2-4-6-12/h2-9,11,16,20H,10H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one?
3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one has a molecular weight of 296.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one is sourced from PubChem (CID 166385913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).