ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate

C13H20N4O3S — CID 864495

IUPACethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCN2CCOCC2)nc1N
InChIInChI=1S/C13H20N4O3S/c1-2-20-12(18)10-9-15-13(16-11(10)14)21-8-5-17-3-6-19-7-4-17/h9H,2-8H2,1H3,(H2,14,15,16)
InChIKeyYJKJSNARPOTWHG-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.66
Rot. Bonds6

About ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 864495) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate
PubChem CID864495
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Nameethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCN2CCOCC2)nc1N
InChIInChI=1S/C13H20N4O3S/c1-2-20-12(18)10-9-15-13(16-11(10)14)21-8-5-17-3-6-19-7-4-17/h9H,2-8H2,1H3,(H2,14,15,16)
InChIKeyYJKJSNARPOTWHG-UHFFFAOYSA-N
XLogP0.66
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate (CID 864495) is ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCN2CCOCC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is YJKJSNARPOTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-20-12(18)10-9-15-13(16-11(10)14)21-8-5-17-3-6-19-7-4-17/h9H,2-8H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 312.40 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2-morpholin-4-ylethylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 864495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).