2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide

C12H9FN4O3 — CID 141110312

IUPAC2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1nccc(Oc2ccc(N)c(F)c2)n1
InChIInChI=1S/C12H9FN4O3/c13-7-5-6(1-2-8(7)14)20-9-3-4-16-12(17-9)10(18)11(15)19/h1-5H,14H2,(H2,15,19)
InChIKeyMICJOTPOADDQIH-UHFFFAOYSA-N
MW276.23 g/mol
LogP0.66
Rot. Bonds4

About 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide

2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide (PubChem CID 141110312) has the molecular formula C12H9FN4O3 and a molecular weight of 276.23 g/mol. Its IUPAC name is 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide
PubChem CID141110312
Molecular FormulaC12H9FN4O3
Molecular Weight276.23 g/mol
Exact Mass276.07
IUPAC Name2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1nccc(Oc2ccc(N)c(F)c2)n1
InChIInChI=1S/C12H9FN4O3/c13-7-5-6(1-2-8(7)14)20-9-3-4-16-12(17-9)10(18)11(15)19/h1-5H,14H2,(H2,15,19)
InChIKeyMICJOTPOADDQIH-UHFFFAOYSA-N
XLogP0.66
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylate
CID 23153051
4-[(6-ethoxy-2-pyridinyl)oxy]-2-fluoroaniline
CID 63590604
4-[(5-amino-6-cyano-2-pyridinyl)oxy]-2-fluorobenzamide
CID 103469765
3-(4-amino-3-fluorophenoxy)-1H-pyrazin-2-one
CID 114570857
4-(4-aminophenoxy)-N-methylpyrimidine-2-carboxamide
CID 141180643
methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate
CID 114417468
4-(4-amino-3-fluorophenoxy)-N-(1,1-dihydroxyethyl)pyridine-2-carboxamide
CID 91282385
methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
CID 103483878
[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 67399290
ethyl 3-[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]thiophen-2-yl]propanoate
CID 144842234
4-(3,4-difluorophenoxy)-N-propylpyrimidin-2-amine
CID 80875190
4-(3-methoxyphenoxy)pyrimidine-2-carboxylic acid
CID 140976686

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide?
The IUPAC name of 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide (CID 141110312) is 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide?
The canonical SMILES for 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide is NC(=O)C(=O)c1nccc(Oc2ccc(N)c(F)c2)n1.
What is the InChIKey of 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide?
The InChIKey is MICJOTPOADDQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O3/c13-7-5-6(1-2-8(7)14)20-9-3-4-16-12(17-9)10(18)11(15)19/h1-5H,14H2,(H2,15,19).
What are the key properties of 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide?
2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide has a molecular weight of 276.23 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide is sourced from PubChem (CID 141110312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).