2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H10F3N3O4 — CID 136959232

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1c(N(CC(=O)O)CC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O4/c1-19-6-7(13-4-14-8(6)18)15(2-5(16)17)3-9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyPUWOVXCSWOWPBP-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.23
Rot. Bonds5

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 136959232) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID136959232
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1c(N(CC(=O)O)CC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O4/c1-19-6-7(13-4-14-8(6)18)15(2-5(16)17)3-9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyPUWOVXCSWOWPBP-UHFFFAOYSA-N
XLogP0.23
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 136959232) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is COc1c(N(CC(=O)O)CC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PUWOVXCSWOWPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c1-19-6-7(13-4-14-8(6)18)15(2-5(16)17)3-9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 281.19 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 136959232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).