2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C8H9F3N4O2S — CID 80996089

IUPAC2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESNc1cc(N)nc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)3(6(16)17)2-18-7-14-4(12)1-5(13)15-7/h1,3H,2H2,(H,16,17)(H4,12,13,14,15)
InChIKeyGIFBIMQRLOAPGV-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.00
Rot. Bonds4

About 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996089) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996089
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Name2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESNc1cc(N)nc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)3(6(16)17)2-18-7-14-4(12)1-5(13)15-7/h1,3H,2H2,(H,16,17)(H4,12,13,14,15)
InChIKeyGIFBIMQRLOAPGV-UHFFFAOYSA-N
XLogP1.00
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 80996089) is 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is Nc1cc(N)nc(SCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is GIFBIMQRLOAPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c9-8(10,11)3(6(16)17)2-18-7-14-4(12)1-5(13)15-7/h1,3H,2H2,(H,16,17)(H4,12,13,14,15).
What are the key properties of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).