ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate

C11H15N3O4S — CID 1074937

IUPACethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C11H15N3O4S/c1-3-17-8(15)6-19-11-13-5-7(9(12)14-11)10(16)18-4-2/h5H,3-4,6H2,1-2H3,(H2,12,13,14)
InChIKeyCBKZNEARDPSBAG-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.89
Rot. Bonds6

About ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 1074937) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate
PubChem CID1074937
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Nameethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C11H15N3O4S/c1-3-17-8(15)6-19-11-13-5-7(9(12)14-11)10(16)18-4-2/h5H,3-4,6H2,1-2H3,(H2,12,13,14)
InChIKeyCBKZNEARDPSBAG-UHFFFAOYSA-N
XLogP0.89
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
Ethyl 2-(methylthio)-4-(1-pyrrolidinyl)-5-pyrimidinecarboxylate
CID 1484746
4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 1613267
Ethyl 4-[(2-methoxyethyl)amino]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 3833880
Ethyl 2,4-diaminopyrimidine-5-carboxylate
CID 222669
Ethyl 2-aminopyrimidine-5-carboxylate
CID 295889
Ethyl 5-pyrimidinecarboxylate
CID 4223810
Ethyl 4-amino-2-(aziridin-1-yl)pyrimidine-5-carboxylate
CID 248642
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate (CID 1074937) is ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)CSc1ncc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is CBKZNEARDPSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-3-17-8(15)6-19-11-13-5-7(9(12)14-11)10(16)18-4-2/h5H,3-4,6H2,1-2H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 0.89, 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-ethoxy-2-oxoethyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1074937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).