ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate

C15H18N4O3 — CID 19146384

IUPACethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(OCC)c2N)cc1
InChIInChI=1S/C15H18N4O3/c1-3-21-14-12(16)13(17-9-18-14)19-11-7-5-10(6-8-11)15(20)22-4-2/h5-9H,3-4,16H2,1-2H3,(H,17,18,19)
InChIKeyZDWORJFREQKLOE-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.38
Rot. Bonds6

About ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate

ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate (PubChem CID 19146384) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
PubChem CID19146384
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(OCC)c2N)cc1
InChIInChI=1S/C15H18N4O3/c1-3-21-14-12(16)13(17-9-18-14)19-11-7-5-10(6-8-11)15(20)22-4-2/h5-9H,3-4,16H2,1-2H3,(H,17,18,19)
InChIKeyZDWORJFREQKLOE-UHFFFAOYSA-N
XLogP2.38
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144025
4-N-(3,4-dimethylphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 22546283
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19140626

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate (CID 19146384) is ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(OCC)c2N)cc1.
What is the InChIKey of ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate?
The InChIKey is ZDWORJFREQKLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-21-14-12(16)13(17-9-18-14)19-11-7-5-10(6-8-11)15(20)22-4-2/h5-9H,3-4,16H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate?
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate has a molecular weight of 302.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 19146384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).