6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine

C22H22N4O2S — CID 10136035

IUPAC6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C22H22N4O2S/c1-4-27-20-10-17-18(11-21(20)28-5-2)23-13-24-22(17)26-16-8-6-7-15(9-16)19-12-29-14(3)25-19/h6-13H,4-5H2,1-3H3,(H,23,24,26)
InChIKeyIMZBSZFOSHTOBQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.60
Rot. Bonds7

About 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine

6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (PubChem CID 10136035) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
PubChem CID10136035
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C22H22N4O2S/c1-4-27-20-10-17-18(11-21(20)28-5-2)23-13-24-22(17)26-16-8-6-7-15(9-16)19-12-29-14(3)25-19/h6-13H,4-5H2,1-3H3,(H,23,24,26)
InChIKeyIMZBSZFOSHTOBQ-UHFFFAOYSA-N
XLogP5.60
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (CID 10136035) is 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is CCOc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The InChIKey is IMZBSZFOSHTOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-27-20-10-17-18(11-21(20)28-5-2)23-13-24-22(17)26-16-8-6-7-15(9-16)19-12-29-14(3)25-19/h6-13H,4-5H2,1-3H3,(H,23,24,26).
What are the key properties of 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine has a molecular weight of 406.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10136035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).