2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline

C18H18N2O5 — CID 14820326

IUPAC2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline
SMILESCOc1cc2c(cc1OC)=C(C)N(O)C(c1ccc3c(c1)OCO3)N=2
InChIInChI=1S/C18H18N2O5/c1-10-12-7-15(22-2)16(23-3)8-13(12)19-18(20(10)21)11-4-5-14-17(6-11)25-9-24-14/h4-8,18,21H,9H2,1-3H3
InChIKeyVCMYSCNUCNGRJE-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.58
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline

2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline (PubChem CID 14820326) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline
PubChem CID14820326
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline
SMILESCOc1cc2c(cc1OC)=C(C)N(O)C(c1ccc3c(c1)OCO3)N=2
InChIInChI=1S/C18H18N2O5/c1-10-12-7-15(22-2)16(23-3)8-13(12)19-18(20(10)21)11-4-5-14-17(6-11)25-9-24-14/h4-8,18,21H,9H2,1-3H3
InChIKeyVCMYSCNUCNGRJE-UHFFFAOYSA-N
XLogP1.58
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline (CID 14820326) is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline is COc1cc2c(cc1OC)=C(C)N(O)C(c1ccc3c(c1)OCO3)N=2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline?
The InChIKey is VCMYSCNUCNGRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-10-12-7-15(22-2)16(23-3)8-13(12)19-18(20(10)21)11-4-5-14-17(6-11)25-9-24-14/h4-8,18,21H,9H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline?
2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline has a molecular weight of 342.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline is sourced from PubChem (CID 14820326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).