3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid

C9H10F3N3O4 — CID 136959294

IUPAC3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1c(NC(C)(C(=O)O)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O4/c1-8(7(17)18,9(10,11)12)15-5-4(19-2)6(16)14-3-13-5/h3H,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeySMTZAXUGEZLIPF-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.60
Rot. Bonds4

About 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 136959294) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID136959294
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1c(NC(C)(C(=O)O)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O4/c1-8(7(17)18,9(10,11)12)15-5-4(19-2)6(16)14-3-13-5/h3H,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeySMTZAXUGEZLIPF-UHFFFAOYSA-N
XLogP0.60
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 136959294) is 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid is COc1c(NC(C)(C(=O)O)C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is SMTZAXUGEZLIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c1-8(7(17)18,9(10,11)12)15-5-4(19-2)6(16)14-3-13-5/h3H,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 281.19 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 136959294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).