2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid

C20H13FN4O4 — CID 19434379

IUPAC2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid
SMILESN#Cc1ccc(N(Cc2cccc(F)c2)c2cnc(OC(=O)C(=O)O)nc2)cc1
InChIInChI=1S/C20H13FN4O4/c21-15-3-1-2-14(8-15)12-25(16-6-4-13(9-22)5-7-16)17-10-23-20(24-11-17)29-19(28)18(26)27/h1-8,10-11H,12H2,(H,26,27)
InChIKeyBDLFXTDQUYVJJM-UHFFFAOYSA-N
MW392.35 g/mol
LogP2.82
Rot. Bonds5

About 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid

2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid (PubChem CID 19434379) has the molecular formula C20H13FN4O4 and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid
PubChem CID19434379
Molecular FormulaC20H13FN4O4
Molecular Weight392.35 g/mol
Exact Mass392.09
IUPAC Name2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid
SMILESN#Cc1ccc(N(Cc2cccc(F)c2)c2cnc(OC(=O)C(=O)O)nc2)cc1
InChIInChI=1S/C20H13FN4O4/c21-15-3-1-2-14(8-15)12-25(16-6-4-13(9-22)5-7-16)17-10-23-20(24-11-17)29-19(28)18(26)27/h1-8,10-11H,12H2,(H,26,27)
InChIKeyBDLFXTDQUYVJJM-UHFFFAOYSA-N
XLogP2.82
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid (CID 19434379) is 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid is N#Cc1ccc(N(Cc2cccc(F)c2)c2cnc(OC(=O)C(=O)O)nc2)cc1.
What is the InChIKey of 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid?
The InChIKey is BDLFXTDQUYVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O4/c21-15-3-1-2-14(8-15)12-25(16-6-4-13(9-22)5-7-16)17-10-23-20(24-11-17)29-19(28)18(26)27/h1-8,10-11H,12H2,(H,26,27).
What are the key properties of 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid?
2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid has a molecular weight of 392.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-cyano-N-[(3-fluorophenyl)methyl]anilino]pyrimidin-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 19434379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).