4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid

C9H13N3O2S — CID 42648448

IUPAC4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid
SMILESCSCCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-15-6-3-7(8(13)14)12-9-10-4-2-5-11-9/h2,4-5,7H,3,6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyNVBBOWJRDCEIAQ-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.09
Rot. Bonds6

About 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid

4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid (PubChem CID 42648448) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid
PubChem CID42648448
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid
SMILESCSCCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-15-6-3-7(8(13)14)12-9-10-4-2-5-11-9/h2,4-5,7H,3,6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyNVBBOWJRDCEIAQ-UHFFFAOYSA-N
XLogP1.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid (CID 42648448) is 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid is CSCCC(Nc1ncccn1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
The InChIKey is NVBBOWJRDCEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-15-6-3-7(8(13)14)12-9-10-4-2-5-11-9/h2,4-5,7H,3,6H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid has a molecular weight of 227.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(pyrimidin-2-ylamino)butanoic acid is sourced from PubChem (CID 42648448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).