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

C26H30N4O2S — CID 10173929

IUPAC6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(CC(C)C)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C26H30N4O2S/c1-6-31-23-13-20-21(14-24(23)32-7-2)29-25(11-16(3)4)30-26(20)28-19-10-8-9-18(12-19)22-15-33-17(5)27-22/h8-10,12-16H,6-7,11H2,1-5H3,(H,28,29,30)
InChIKeyGFPOCNYTLFNRFU-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.80
Rot. Bonds9

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

6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (PubChem CID 10173929) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
PubChem CID10173929
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(CC(C)C)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C26H30N4O2S/c1-6-31-23-13-20-21(14-24(23)32-7-2)29-25(11-16(3)4)30-26(20)28-19-10-8-9-18(12-19)22-15-33-17(5)27-22/h8-10,12-16H,6-7,11H2,1-5H3,(H,28,29,30)
InChIKeyGFPOCNYTLFNRFU-UHFFFAOYSA-N
XLogP6.80
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (CID 10173929) is 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is CCOc1cc2nc(CC(C)C)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The InChIKey is GFPOCNYTLFNRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-6-31-23-13-20-21(14-24(23)32-7-2)29-25(11-16(3)4)30-26(20)28-19-10-8-9-18(12-19)22-15-33-17(5)27-22/h8-10,12-16H,6-7,11H2,1-5H3,(H,28,29,30).
What are the key properties of 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine has a molecular weight of 462.62 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-(2-methylpropyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10173929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).