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

C26H26N6O2S — CID 10174272

IUPAC6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(Cn3ccnc3)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C26H26N6O2S/c1-4-33-23-12-20-21(13-24(23)34-5-2)30-25(14-32-10-9-27-16-32)31-26(20)29-19-8-6-7-18(11-19)22-15-35-17(3)28-22/h6-13,15-16H,4-5,14H2,1-3H3,(H,29,30,31)
InChIKeyRKLPKDNPVXSSSC-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.85
Rot. Bonds9

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

6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (PubChem CID 10174272) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
PubChem CID10174272
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(Cn3ccnc3)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C26H26N6O2S/c1-4-33-23-12-20-21(13-24(23)34-5-2)30-25(14-32-10-9-27-16-32)31-26(20)29-19-8-6-7-18(11-19)22-15-35-17(3)28-22/h6-13,15-16H,4-5,14H2,1-3H3,(H,29,30,31)
InChIKeyRKLPKDNPVXSSSC-UHFFFAOYSA-N
XLogP5.85
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (CID 10174272) is 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is CCOc1cc2nc(Cn3ccnc3)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The InChIKey is RKLPKDNPVXSSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-4-33-23-12-20-21(13-24(23)34-5-2)30-25(14-32-10-9-27-16-32)31-26(20)29-19-8-6-7-18(11-19)22-15-35-17(3)28-22/h6-13,15-16H,4-5,14H2,1-3H3,(H,29,30,31).
What are the key properties of 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine has a molecular weight of 486.60 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-(imidazol-1-ylmethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10174272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).