methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate

C19H19N5O3 — CID 22543914

IUPACmethyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cccc(OC)c3)c2N)cc1
InChIInChI=1S/C19H19N5O3/c1-26-15-5-3-4-14(10-15)24-18-16(20)17(21-11-22-18)23-13-8-6-12(7-9-13)19(25)27-2/h3-11H,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyWASKXTHTIBARER-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.34
Rot. Bonds6

About methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22543914) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22543914
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Namemethyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cccc(OC)c3)c2N)cc1
InChIInChI=1S/C19H19N5O3/c1-26-15-5-3-4-14(10-15)24-18-16(20)17(21-11-22-18)23-13-8-6-12(7-9-13)19(25)27-2/h3-11H,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyWASKXTHTIBARER-UHFFFAOYSA-N
XLogP3.34
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
6-N-(4-ethoxyphenyl)-4-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543912
6-chloro-4-N-(3-methoxyphenyl)pyrimidine-4,5-diamine
CID 11694491
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,5,6-triamine
CID 22543827
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
6-N-(3-methoxyphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 22543892

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 22543914) is methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3cccc(OC)c3)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WASKXTHTIBARER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-26-15-5-3-4-14(10-15)24-18-16(20)17(21-11-22-18)23-13-8-6-12(7-9-13)19(25)27-2/h3-11H,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.34, 6 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-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22543914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).