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

C22H23N5O2S — CID 10216516

IUPAC4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine
SMILESCCOc1cc2ncnc(Nc3cccc(-c4csc(NC)n4)c3)c2cc1OCC
InChIInChI=1S/C22H23N5O2S/c1-4-28-19-10-16-17(11-20(19)29-5-2)24-13-25-21(16)26-15-8-6-7-14(9-15)18-12-30-22(23-3)27-18/h6-13H,4-5H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHLIUJAVSRUBDBP-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.34
Rot. Bonds8

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

4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 10216516) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine
PubChem CID10216516
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine
SMILESCCOc1cc2ncnc(Nc3cccc(-c4csc(NC)n4)c3)c2cc1OCC
InChIInChI=1S/C22H23N5O2S/c1-4-28-19-10-16-17(11-20(19)29-5-2)24-13-25-21(16)26-15-8-6-7-14(9-15)18-12-30-22(23-3)27-18/h6-13H,4-5H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHLIUJAVSRUBDBP-UHFFFAOYSA-N
XLogP5.34
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine (CID 10216516) is 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine is CCOc1cc2ncnc(Nc3cccc(-c4csc(NC)n4)c3)c2cc1OCC.
What is the InChIKey of 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is HLIUJAVSRUBDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-4-28-19-10-16-17(11-20(19)29-5-2)24-13-25-21(16)26-15-8-6-7-14(9-15)18-12-30-22(23-3)27-18/h6-13H,4-5H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine?
4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 421.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 10216516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).