methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate

C26H34BrN3O4S — CID 162766764

IUPACmethyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)COc1cc2nc(C)nc(NC(C)c3cc(Br)cs3)c2cc1OC
InChIInChI=1S/C26H34BrN3O4S/c1-15(22-9-17(27)12-35-22)28-23-18-10-20(32-7)21(11-19(18)29-16(2)30-23)34-14-25(3,4)13-26(5,6)24(31)33-8/h9-12,15H,13-14H2,1-8H3,(H,28,29,30)
InChIKeyWWYXCUJNLJVAFM-UHFFFAOYSA-N
MW564.55 g/mol
LogP6.94
Rot. Bonds10

About methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate

methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate (PubChem CID 162766764) has the molecular formula C26H34BrN3O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate
PubChem CID162766764
Molecular FormulaC26H34BrN3O4S
Molecular Weight564.55 g/mol
Exact Mass563.15
IUPAC Namemethyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)COc1cc2nc(C)nc(NC(C)c3cc(Br)cs3)c2cc1OC
InChIInChI=1S/C26H34BrN3O4S/c1-15(22-9-17(27)12-35-22)28-23-18-10-20(32-7)21(11-19(18)29-16(2)30-23)34-14-25(3,4)13-26(5,6)24(31)33-8/h9-12,15H,13-14H2,1-8H3,(H,28,29,30)
InChIKeyWWYXCUJNLJVAFM-UHFFFAOYSA-N
XLogP6.94
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate?
The IUPAC name of methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate (CID 162766764) is methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate?
The canonical SMILES for methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate is COC(=O)C(C)(C)CC(C)(C)COc1cc2nc(C)nc(NC(C)c3cc(Br)cs3)c2cc1OC.
What is the InChIKey of methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate?
The InChIKey is WWYXCUJNLJVAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O4S/c1-15(22-9-17(27)12-35-22)28-23-18-10-20(32-7)21(11-19(18)29-16(2)30-23)34-14-25(3,4)13-26(5,6)24(31)33-8/h9-12,15H,13-14H2,1-8H3,(H,28,29,30).
What are the key properties of methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate?
methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate has a molecular weight of 564.55 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[1-(4-bromothiophen-2-yl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 162766764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).