2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H10F3N3O2S — CID 106972294

IUPAC2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSc1cc(N(CC(=O)O)CC(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3O2S/c1-18-7-2-6(13-5-14-7)15(3-8(16)17)4-9(10,11)12/h2,5H,3-4H2,1H3,(H,16,17)
InChIKeyKSEVTPJBEYOWKV-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.65
Rot. Bonds5

About 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 106972294) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID106972294
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSc1cc(N(CC(=O)O)CC(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3O2S/c1-18-7-2-6(13-5-14-7)15(3-8(16)17)4-9(10,11)12/h2,5H,3-4H2,1H3,(H,16,17)
InChIKeyKSEVTPJBEYOWKV-UHFFFAOYSA-N
XLogP1.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Acetic acid, ((6-(dimethylamino)-4-pyrimidinyl)thio)-, methyl ester
CID 3024452
Acetic acid, ((6-(4-morpholinyl)-4-pyrimidinyl)thio)-, methyl ester
CID 3024453
4-(Methylsulfanyl)pyrimidine-2-carboxylic acid
CID 121552392
2-[2-(Trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
CID 43829373
2,2-Difluoro-2-pyrimidin-4-ylsulfanylacetic acid
CID 81217865
1,1,1-Trifluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647170
1,1-Difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647753
3,3,3-Trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid
CID 106972304
2-[2,2-Difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol
CID 107484300
2-[(6-Methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484587
Ethyl 2-((6-morpholinopyrimidin-4-yl)thio)acetate
CID 4427638
2-[2-(Dimethylamino)pyrimidin-4-yl]sulfanylacetic acid
CID 64831236

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 106972294) is 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CSc1cc(N(CC(=O)O)CC(F)(F)F)ncn1.
What is the InChIKey of 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KSEVTPJBEYOWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-18-7-2-6(13-5-14-7)15(3-8(16)17)4-9(10,11)12/h2,5H,3-4H2,1H3,(H,16,17).
What are the key properties of 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 281.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 106972294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).