6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine

C22H19N3O3S — CID 44968191

IUPAC6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(N(C)Cc3cccs3)c2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O3S/c1-25(11-15-4-3-7-29-15)22-17-9-16(20(26-2)10-18(17)23-12-24-22)14-5-6-19-21(8-14)28-13-27-19/h3-10,12H,11,13H2,1-2H3
InChIKeyQQDVXWQDXYUQJX-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.73
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine (PubChem CID 44968191) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
PubChem CID44968191
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(N(C)Cc3cccs3)c2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O3S/c1-25(11-15-4-3-7-29-15)22-17-9-16(20(26-2)10-18(17)23-12-24-22)14-5-6-19-21(8-14)28-13-27-19/h3-10,12H,11,13H2,1-2H3
InChIKeyQQDVXWQDXYUQJX-UHFFFAOYSA-N
XLogP4.73
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine (CID 44968191) is 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine is COc1cc2ncnc(N(C)Cc3cccs3)c2cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The InChIKey is QQDVXWQDXYUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-25(11-15-4-3-7-29-15)22-17-9-16(20(26-2)10-18(17)23-12-24-22)14-5-6-19-21(8-14)28-13-27-19/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine has a molecular weight of 405.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-7-methoxy-N-methyl-N-(thiophen-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 44968191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).