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

C23H21N3O2S — CID 44968240

IUPAC6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
SMILESCCN(Cc1sccc1C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C23H21N3O2S/c1-3-26(12-22-15(2)8-9-29-22)23-18-10-16(4-6-19(18)24-13-25-23)17-5-7-20-21(11-17)28-14-27-20/h4-11,13H,3,12,14H2,1-2H3
InChIKeyGPZIPKKBGVEKRN-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.42
Rot. Bonds5

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

6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine (PubChem CID 44968240) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
PubChem CID44968240
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
SMILESCCN(Cc1sccc1C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C23H21N3O2S/c1-3-26(12-22-15(2)8-9-29-22)23-18-10-16(4-6-19(18)24-13-25-23)17-5-7-20-21(11-17)28-14-27-20/h4-11,13H,3,12,14H2,1-2H3
InChIKeyGPZIPKKBGVEKRN-UHFFFAOYSA-N
XLogP5.42
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylquinazolin-4-amine
CID 24607854
6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
CID 44968239
6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968191
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 24607845
6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine
CID 69169474
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 51301850
6-(1,3-benzodioxol-5-yl)-3H-quinazolin-4-one
CID 135858724
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3483826
N-(1,3-benzodioxol-5-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433749
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-6,7-dimethylquinazolin-4-amine
CID 154851427
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214601
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 24679695

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine (CID 44968240) is 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine is CCN(Cc1sccc1C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
The InChIKey is GPZIPKKBGVEKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-3-26(12-22-15(2)8-9-29-22)23-18-10-16(4-6-19(18)24-13-25-23)17-5-7-20-21(11-17)28-14-27-20/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine has a molecular weight of 403.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 44968240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).