2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid

C16H16FN3O4 — CID 53495938

IUPAC2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CCc2ccc(F)cc2)c(O)c(C(=O)NCC(=O)O)n1
InChIInChI=1S/C16H16FN3O4/c1-9-19-12(7-4-10-2-5-11(17)6-3-10)15(23)14(20-9)16(24)18-8-13(21)22/h2-3,5-6,23H,4,7-8H2,1H3,(H,18,24)(H,21,22)
InChIKeyOCRDRHRUSCHDBJ-UHFFFAOYSA-N
MW333.32 g/mol
LogP1.23
Rot. Bonds6

About 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 53495938) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID53495938
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CCc2ccc(F)cc2)c(O)c(C(=O)NCC(=O)O)n1
InChIInChI=1S/C16H16FN3O4/c1-9-19-12(7-4-10-2-5-11(17)6-3-10)15(23)14(20-9)16(24)18-8-13(21)22/h2-3,5-6,23H,4,7-8H2,1H3,(H,18,24)(H,21,22)
InChIKeyOCRDRHRUSCHDBJ-UHFFFAOYSA-N
XLogP1.23
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 53495938) is 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CCc2ccc(F)cc2)c(O)c(C(=O)NCC(=O)O)n1.
What is the InChIKey of 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is OCRDRHRUSCHDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-9-19-12(7-4-10-2-5-11(17)6-3-10)15(23)14(20-9)16(24)18-8-13(21)22/h2-3,5-6,23H,4,7-8H2,1H3,(H,18,24)(H,21,22).
What are the key properties of 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 333.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(4-fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 53495938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).