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

C9H10F3N3O4 — CID 136967821

IUPAC2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
SMILESNc1nc(COCC(F)(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)3-19-2-5-14-7(13)4(1-6(16)17)8(18)15-5/h1-3H2,(H,16,17)(H3,13,14,15,18)
InChIKeyMAUBHVCOGRKBIB-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.06
Rot. Bonds5

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

2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136967821) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
PubChem CID136967821
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
SMILESNc1nc(COCC(F)(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)3-19-2-5-14-7(13)4(1-6(16)17)8(18)15-5/h1-3H2,(H,16,17)(H3,13,14,15,18)
InChIKeyMAUBHVCOGRKBIB-UHFFFAOYSA-N
XLogP0.06
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid (CID 136967821) is 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid is Nc1nc(COCC(F)(F)F)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is MAUBHVCOGRKBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c10-9(11,12)3-19-2-5-14-7(13)4(1-6(16)17)8(18)15-5/h1-3H2,(H,16,17)(H3,13,14,15,18).
What are the key properties of 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 281.19 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136967821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).