2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid

C9H11N3O4S — CID 747275

IUPAC2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid
SMILESCCOC(=O)c1cnc(SCC(=O)O)nc1N
InChIInChI=1S/C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyKXVUMCRNMDWQHQ-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.41
Rot. Bonds5

About 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid

2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 747275) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID747275
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid
SMILESCCOC(=O)c1cnc(SCC(=O)O)nc1N
InChIInChI=1S/C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyKXVUMCRNMDWQHQ-UHFFFAOYSA-N
XLogP0.41
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 4-amino-2-(aziridin-1-yl)pyrimidine-5-carboxylate
CID 248642
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724
Ethyl 4-amino-2-prop-2-enylthiopyrimidine-5-carboxylate
CID 3170183

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid (CID 747275) is 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid is CCOC(=O)c1cnc(SCC(=O)O)nc1N.
What is the InChIKey of 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is KXVUMCRNMDWQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid?
2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 257.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 747275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).