methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate

C18H17N5O2 — CID 19146204

IUPACmethyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2)c1N
InChIInChI=1S/C18H17N5O2/c1-25-18(24)13-9-5-6-10-14(13)23-17-15(19)16(20-11-21-17)22-12-7-3-2-4-8-12/h2-11H,19H2,1H3,(H2,20,21,22,23)
InChIKeyAEUADJBQPFYWEN-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.33
Rot. Bonds5

About methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate

methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate (PubChem CID 19146204) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
PubChem CID19146204
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Namemethyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2)c1N
InChIInChI=1S/C18H17N5O2/c1-25-18(24)13-9-5-6-10-14(13)23-17-15(19)16(20-11-21-17)22-12-7-3-2-4-8-12/h2-11H,19H2,1H3,(H2,20,21,22,23)
InChIKeyAEUADJBQPFYWEN-UHFFFAOYSA-N
XLogP3.33
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22542339
methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146255
methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19146267
methyl 2-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22543668
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146316

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate (CID 19146204) is methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2)c1N.
What is the InChIKey of methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate?
The InChIKey is AEUADJBQPFYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-18(24)13-9-5-6-10-14(13)23-17-15(19)16(20-11-21-17)22-12-7-3-2-4-8-12/h2-11H,19H2,1H3,(H2,20,21,22,23).
What are the key properties of methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate?
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate has a molecular weight of 335.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 19146204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).