6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid

C9H13N3O2S — CID 82169840

IUPAC6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESCCNc1cc(C(=O)O)nc(CSC)n1
InChIInChI=1S/C9H13N3O2S/c1-3-10-7-4-6(9(13)14)11-8(12-7)5-15-2/h4H,3,5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyJJQIRJDIXSEICZ-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.47
Rot. Bonds5

About 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid

6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid (PubChem CID 82169840) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
PubChem CID82169840
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESCCNc1cc(C(=O)O)nc(CSC)n1
InChIInChI=1S/C9H13N3O2S/c1-3-10-7-4-6(9(13)14)11-8(12-7)5-15-2/h4H,3,5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyJJQIRJDIXSEICZ-UHFFFAOYSA-N
XLogP1.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid (CID 82169840) is 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid is CCNc1cc(C(=O)O)nc(CSC)n1.
What is the InChIKey of 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The InChIKey is JJQIRJDIXSEICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-3-10-7-4-6(9(13)14)11-8(12-7)5-15-2/h4H,3,5H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).