2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid

C8H8F3N3O2S — CID 54280139

IUPAC2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid
SMILESO=C(O)CSCNc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)5-1-6(13-3-12-5)14-4-17-2-7(15)16/h1,3H,2,4H2,(H,15,16)(H,12,13,14)
InChIKeyRQGACTHLKBLFEZ-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.68
Rot. Bonds5

About 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid

2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid (PubChem CID 54280139) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid
PubChem CID54280139
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid
SMILESO=C(O)CSCNc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)5-1-6(13-3-12-5)14-4-17-2-7(15)16/h1,3H,2,4H2,(H,15,16)(H,12,13,14)
InChIKeyRQGACTHLKBLFEZ-UHFFFAOYSA-N
XLogP1.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid (CID 54280139) is 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid is O=C(O)CSCNc1cc(C(F)(F)F)ncn1.
What is the InChIKey of 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid?
The InChIKey is RQGACTHLKBLFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-8(10,11)5-1-6(13-3-12-5)14-4-17-2-7(15)16/h1,3H,2,4H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid?
2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid has a molecular weight of 267.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid is sourced from PubChem (CID 54280139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).