2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid

C13H12F2N2O2 — CID 54277772

IUPAC2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid
SMILESCC1=CCN(CC(=O)O)C(c2ccc(F)c(F)c2)=N1
InChIInChI=1S/C13H12F2N2O2/c1-8-4-5-17(7-12(18)19)13(16-8)9-2-3-10(14)11(15)6-9/h2-4,6H,5,7H2,1H3,(H,18,19)
InChIKeyROPYBIJGYJMGAG-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.02
Rot. Bonds3

About 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid

2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid (PubChem CID 54277772) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid
PubChem CID54277772
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid
SMILESCC1=CCN(CC(=O)O)C(c2ccc(F)c(F)c2)=N1
InChIInChI=1S/C13H12F2N2O2/c1-8-4-5-17(7-12(18)19)13(16-8)9-2-3-10(14)11(15)6-9/h2-4,6H,5,7H2,1H3,(H,18,19)
InChIKeyROPYBIJGYJMGAG-UHFFFAOYSA-N
XLogP2.02
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid (CID 54277772) is 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid is CC1=CCN(CC(=O)O)C(c2ccc(F)c(F)c2)=N1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid?
The InChIKey is ROPYBIJGYJMGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-8-4-5-17(7-12(18)19)13(16-8)9-2-3-10(14)11(15)6-9/h2-4,6H,5,7H2,1H3,(H,18,19).
What are the key properties of 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid?
2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid has a molecular weight of 266.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-6-methyl-4H-pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 54277772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).