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

C20H21N5O2 — CID 22544319

IUPACmethyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCc1ccc(Nc2ncnc(Nc3ccccc3C(=O)OC)c2N)cc1
InChIInChI=1S/C20H21N5O2/c1-3-13-8-10-14(11-9-13)24-18-17(21)19(23-12-22-18)25-16-7-5-4-6-15(16)20(26)27-2/h4-12H,3,21H2,1-2H3,(H2,22,23,24,25)
InChIKeySPNVLGARLXDYRU-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.89
Rot. Bonds6

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

methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22544319) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22544319
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Namemethyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCc1ccc(Nc2ncnc(Nc3ccccc3C(=O)OC)c2N)cc1
InChIInChI=1S/C20H21N5O2/c1-3-13-8-10-14(11-9-13)24-18-17(21)19(23-12-22-18)25-16-7-5-4-6-15(16)20(26)27-2/h4-12H,3,21H2,1-2H3,(H2,22,23,24,25)
InChIKeySPNVLGARLXDYRU-UHFFFAOYSA-N
XLogP3.89
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
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-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19146267
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
6-N-(4-ethylphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22544237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate (CID 22544319) is methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate is CCc1ccc(Nc2ncnc(Nc3ccccc3C(=O)OC)c2N)cc1.
What is the InChIKey of methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SPNVLGARLXDYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-13-8-10-14(11-9-13)24-18-17(21)19(23-12-22-18)25-16-7-5-4-6-15(16)20(26)27-2/h4-12H,3,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.89, 6 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-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22544319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).