methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate

C22H20N6O2 — CID 19144895

IUPACmethyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cccc4ccc(C)nc34)c2N)cc1
InChIInChI=1S/C22H20N6O2/c1-13-6-7-14-4-3-5-17(19(14)26-13)28-21-18(23)20(24-12-25-21)27-16-10-8-15(9-11-16)22(29)30-2/h3-12H,23H2,1-2H3,(H2,24,25,27,28)
InChIKeyBTSQXUBHNYXUSF-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.19
Rot. Bonds5

About methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19144895) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19144895
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Namemethyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cccc4ccc(C)nc34)c2N)cc1
InChIInChI=1S/C22H20N6O2/c1-13-6-7-14-4-3-5-17(19(14)26-13)28-21-18(23)20(24-12-25-21)27-16-10-8-15(9-11-16)22(29)30-2/h3-12H,23H2,1-2H3,(H2,24,25,27,28)
InChIKeyBTSQXUBHNYXUSF-UHFFFAOYSA-N
XLogP4.19
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547428
N'-[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]benzohydrazide
CID 19144908
N'-[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19144912
6-N-(3-chlorophenyl)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144885
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
6-N-(2-methylquinolin-8-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135607
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
N-[4-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]phenyl]acetamide
CID 19141998
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
4-N-(5-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144951
1-[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19144981

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 19144895) is methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3cccc4ccc(C)nc34)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is BTSQXUBHNYXUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-13-6-7-14-4-3-5-17(19(14)26-13)28-21-18(23)20(24-12-25-21)27-16-10-8-15(9-11-16)22(29)30-2/h3-12H,23H2,1-2H3,(H2,24,25,27,28).
What are the key properties of methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 400.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19144895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).