methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate

C21H16N4O3S — CID 22544875

IUPACmethyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2N)cc1
InChIInChI=1S/C21H16N4O3S/c1-27-21(26)14-7-9-15(10-8-14)28-19-17(22)20(25-12-24-19)29-16-6-2-4-13-5-3-11-23-18(13)16/h2-12H,22H2,1H3
InChIKeyAIZNVPHERLZIHM-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate

methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate (PubChem CID 22544875) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
PubChem CID22544875
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Namemethyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2N)cc1
InChIInChI=1S/C21H16N4O3S/c1-27-21(26)14-7-9-15(10-8-14)28-19-17(22)20(25-12-24-19)29-16-6-2-4-13-5-3-11-23-18(13)16/h2-12H,22H2,1H3
InChIKeyAIZNVPHERLZIHM-UHFFFAOYSA-N
XLogP4.34
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate?
The IUPAC name of methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate (CID 22544875) is methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate is COC(=O)c1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2N)cc1.
What is the InChIKey of methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate?
The InChIKey is AIZNVPHERLZIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-27-21(26)14-7-9-15(10-8-14)28-19-17(22)20(25-12-24-19)29-16-6-2-4-13-5-3-11-23-18(13)16/h2-12H,22H2,1H3.
What are the key properties of methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate?
methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate has a molecular weight of 404.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 22544875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).