6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine

C24H21N3O4 — CID 3232610

IUPAC6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c(OC)c1
InChIInChI=1S/C24H21N3O4/c1-28-18-6-3-17(22(11-18)29-2)12-25-24-19-9-15(4-7-20(19)26-13-27-24)16-5-8-21-23(10-16)31-14-30-21/h3-11,13H,12,14H2,1-2H3,(H,25,26,27)
InChIKeyAYGHTCXPRYESOL-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.65
Rot. Bonds6

About 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine (PubChem CID 3232610) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
PubChem CID3232610
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c(OC)c1
InChIInChI=1S/C24H21N3O4/c1-28-18-6-3-17(22(11-18)29-2)12-25-24-19-9-15(4-7-20(19)26-13-27-24)16-5-8-21-23(10-16)31-14-30-21/h3-11,13H,12,14H2,1-2H3,(H,25,26,27)
InChIKeyAYGHTCXPRYESOL-UHFFFAOYSA-N
XLogP4.65
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine (CID 3232610) is 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine is COc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c(OC)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine?
The InChIKey is AYGHTCXPRYESOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-28-18-6-3-17(22(11-18)29-2)12-25-24-19-9-15(4-7-20(19)26-13-27-24)16-5-8-21-23(10-16)31-14-30-21/h3-11,13H,12,14H2,1-2H3,(H,25,26,27).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine has a molecular weight of 415.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 3232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).