2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid

C16H17FN2O2 — CID 62097622

IUPAC2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-9(16(20)21)15-10(2)18-14(19-11(15)3)8-12-4-6-13(17)7-5-12/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyNNBDEPWWTBLWMY-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.01
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid

2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 62097622) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID62097622
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-9(16(20)21)15-10(2)18-14(19-11(15)3)8-12-4-6-13(17)7-5-12/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyNNBDEPWWTBLWMY-UHFFFAOYSA-N
XLogP3.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 62097622) is 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(Cc2ccc(F)cc2)nc(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is NNBDEPWWTBLWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-9(16(20)21)15-10(2)18-14(19-11(15)3)8-12-4-6-13(17)7-5-12/h4-7,9H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62097622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).