3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one

C19H18N2O5 — CID 52502459

IUPAC3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(C[C@H](O)COc3ccc4c(c3)OCO4)c(=O)c2c1
InChIInChI=1S/C19H18N2O5/c1-12-2-4-16-15(6-12)19(23)21(10-20-16)8-13(22)9-24-14-3-5-17-18(7-14)26-11-25-17/h2-7,10,13,22H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyFXBYANTUWKKOIT-ZDUSSCGKSA-N
MW354.36 g/mol
LogP1.87
Rot. Bonds5

About 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one

3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one (PubChem CID 52502459) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
PubChem CID52502459
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(C[C@H](O)COc3ccc4c(c3)OCO4)c(=O)c2c1
InChIInChI=1S/C19H18N2O5/c1-12-2-4-16-15(6-12)19(23)21(10-20-16)8-13(22)9-24-14-3-5-17-18(7-14)26-11-25-17/h2-7,10,13,22H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyFXBYANTUWKKOIT-ZDUSSCGKSA-N
XLogP1.87
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 52501696
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 47053300
2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 95584344
3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate
CID 24562574
3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
CID 60593195
6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
CID 24562567
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 75518916

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one (CID 52502459) is 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one is Cc1ccc2ncn(C[C@H](O)COc3ccc4c(c3)OCO4)c(=O)c2c1.
What is the InChIKey of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one?
The InChIKey is FXBYANTUWKKOIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12-2-4-16-15(6-12)19(23)21(10-20-16)8-13(22)9-24-14-3-5-17-18(7-14)26-11-25-17/h2-7,10,13,22H,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one?
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one has a molecular weight of 354.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 52502459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).