ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate

C19H26N6O3 — CID 19153422

IUPACethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCN3CCOCC3)c2N)c1
InChIInChI=1S/C19H26N6O3/c1-2-28-19(26)14-4-3-5-15(12-14)24-18-16(20)17(22-13-23-18)21-6-7-25-8-10-27-11-9-25/h3-5,12-13H,2,6-11,20H2,1H3,(H2,21,22,23,24)
InChIKeyMAAIPPMRJKTZAR-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.72
Rot. Bonds8

About ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19153422) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19153422
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Nameethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCN3CCOCC3)c2N)c1
InChIInChI=1S/C19H26N6O3/c1-2-28-19(26)14-4-3-5-15(12-14)24-18-16(20)17(22-13-23-18)21-6-7-25-8-10-27-11-9-25/h3-5,12-13H,2,6-11,20H2,1H3,(H2,21,22,23,24)
InChIKeyMAAIPPMRJKTZAR-UHFFFAOYSA-N
XLogP1.72
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(3,5-dimethylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541072
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 19143672
4-N-(4-methylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19148640
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
4-N-(4-butoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19143093
6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143899
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
6-N-(2-morpholin-4-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134737
ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139525
4-N-(2-methoxy-5-methylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541986

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate (CID 19153422) is ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(NCCN3CCOCC3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is MAAIPPMRJKTZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-2-28-19(26)14-4-3-5-15(12-14)24-18-16(20)17(22-13-23-18)21-6-7-25-8-10-27-11-9-25/h3-5,12-13H,2,6-11,20H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 386.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19153422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).