2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid

C11H12F4N2O4 — CID 136890469

IUPAC2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C11H12F4N2O4/c1-5-6(2-8(18)19)9(20)17-7(16-5)3-21-4-11(14,15)10(12)13/h10H,2-4H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyOEDZAHZQTOXULS-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.12
Rot. Bonds7

About 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid

2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136890469) has the molecular formula C11H12F4N2O4 and a molecular weight of 312.22 g/mol. Its IUPAC name is 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
PubChem CID136890469
Molecular FormulaC11H12F4N2O4
Molecular Weight312.22 g/mol
Exact Mass312.07
IUPAC Name2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C11H12F4N2O4/c1-5-6(2-8(18)19)9(20)17-7(16-5)3-21-4-11(14,15)10(12)13/h10H,2-4H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyOEDZAHZQTOXULS-UHFFFAOYSA-N
XLogP1.12
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2-Methyl-6-trifluoromethyl-3H-pyrimidin-4-on-5-yl)acetate
CID 136102355
2-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136475738
2-[4-methyl-6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136055366
2-[4-methyl-6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-5-yl]acetic acid
CID 136283600
2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
CID 136842488
5-(2-hydroxyethyl)-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890425
2-[4-methyl-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136890470
ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate
CID 136890472
2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136890473
5-(2-hydroxyethyl)-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136967815
2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136967821
2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 137012994

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid (CID 136890469) is 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid is Cc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is OEDZAHZQTOXULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O4/c1-5-6(2-8(18)19)9(20)17-7(16-5)3-21-4-11(14,15)10(12)13/h10H,2-4H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid?
2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 312.22 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136890469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).