ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate

C23H31N5O6 — CID 59376237

IUPACethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCOC(CN(CC(OC)OC)C(=O)Nc3ccccc3)C2)nc1
InChIInChI=1S/C23H31N5O6/c1-4-33-21(29)17-12-24-22(25-13-17)27-10-11-34-19(14-27)15-28(16-20(31-2)32-3)23(30)26-18-8-6-5-7-9-18/h5-9,12-13,19-20H,4,10-11,14-16H2,1-3H3,(H,26,30)
InChIKeyNBBQHIOFTBUQPG-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.01
Rot. Bonds10

About ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate

ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate (PubChem CID 59376237) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate
PubChem CID59376237
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Nameethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCOC(CN(CC(OC)OC)C(=O)Nc3ccccc3)C2)nc1
InChIInChI=1S/C23H31N5O6/c1-4-33-21(29)17-12-24-22(25-13-17)27-10-11-34-19(14-27)15-28(16-20(31-2)32-3)23(30)26-18-8-6-5-7-9-18/h5-9,12-13,19-20H,4,10-11,14-16H2,1-3H3,(H,26,30)
InChIKeyNBBQHIOFTBUQPG-UHFFFAOYSA-N
XLogP2.01
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
Ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-phenylpyrimidine-5-carboxylate
CID 2767637
N-hydroxy-2-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 57380745
3-[3-[(2-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205
US9868729, Example 10
CID 58014806
US9868729, Example 9
CID 58014881
US9579320, Example 1
CID 87414508
4-amino-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-N-phenylpyrimidine-5-carboxamide
CID 53143920
Ethyl 1-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 53143921
4-amino-2-morpholino-N~5~-phenyl-5-pyrimidinecarboxamide
CID 53143922
Ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 53143935
Tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 53143936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate (CID 59376237) is ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCOC(CN(CC(OC)OC)C(=O)Nc3ccccc3)C2)nc1.
What is the InChIKey of ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate?
The InChIKey is NBBQHIOFTBUQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-4-33-21(29)17-12-24-22(25-13-17)27-10-11-34-19(14-27)15-28(16-20(31-2)32-3)23(30)26-18-8-6-5-7-9-18/h5-9,12-13,19-20H,4,10-11,14-16H2,1-3H3,(H,26,30).
What are the key properties of ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate?
ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 59376237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).