2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid

C10H11F4N3O4 — CID 136890473

IUPAC2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
SMILESNc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C10H11F4N3O4/c11-9(12)10(13,14)3-21-2-5-16-7(15)4(1-6(18)19)8(20)17-5/h9H,1-3H2,(H,18,19)(H3,15,16,17,20)
InChIKeyZAPUXLDJKZWGBK-UHFFFAOYSA-N
MW313.21 g/mol
LogP0.40
Rot. Bonds7

About 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid

2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136890473) has the molecular formula C10H11F4N3O4 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
PubChem CID136890473
Molecular FormulaC10H11F4N3O4
Molecular Weight313.21 g/mol
Exact Mass313.07
IUPAC Name2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
SMILESNc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C10H11F4N3O4/c11-9(12)10(13,14)3-21-2-5-16-7(15)4(1-6(18)19)8(20)17-5/h9H,1-3H2,(H,18,19)(H3,15,16,17,20)
InChIKeyZAPUXLDJKZWGBK-UHFFFAOYSA-N
XLogP0.40
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid (CID 136890473) is 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid is Nc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is ZAPUXLDJKZWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N3O4/c11-9(12)10(13,14)3-21-2-5-16-7(15)4(1-6(18)19)8(20)17-5/h9H,1-3H2,(H,18,19)(H3,15,16,17,20).
What are the key properties of 2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 313.21 g/mol, XLogP of 0.40, 7 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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136890473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).