2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid

C9H13N3O2S — CID 12784085

IUPAC2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NC(C)C)n1
InChIInChI=1S/C9H13N3O2S/c1-5(2)11-7-6(8(13)14)4-10-9(12-7)15-3/h4-5H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyIPIYOTSHMSSGLY-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.72
Rot. Bonds4

About 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid

2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 12784085) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
PubChem CID12784085
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NC(C)C)n1
InChIInChI=1S/C9H13N3O2S/c1-5(2)11-7-6(8(13)14)4-10-9(12-7)15-3/h4-5H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyIPIYOTSHMSSGLY-UHFFFAOYSA-N
XLogP1.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid (CID 12784085) is 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(NC(C)C)n1.
What is the InChIKey of 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is IPIYOTSHMSSGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5(2)11-7-6(8(13)14)4-10-9(12-7)15-3/h4-5H,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 12784085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).