2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid

C11H14F2N2O3 — CID 103150191

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CCOCC(F)F)ncc1C(=O)O
InChIInChI=1S/C11H14F2N2O3/c1-2-8-7(11(16)17)5-14-10(15-8)3-4-18-6-9(12)13/h5,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyAHZIMQUCHNSMPN-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.56
Rot. Bonds7

About 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid

2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid (PubChem CID 103150191) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid
PubChem CID103150191
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CCOCC(F)F)ncc1C(=O)O
InChIInChI=1S/C11H14F2N2O3/c1-2-8-7(11(16)17)5-14-10(15-8)3-4-18-6-9(12)13/h5,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyAHZIMQUCHNSMPN-UHFFFAOYSA-N
XLogP1.56
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-ethylpyrimidine-5-carboxylic acid
CID 79412123
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxamide
CID 103151381
ethyl 4-ethyl-2-[2-(2-methoxyethoxy)ethyl]pyrimidine-5-carboxylate
CID 102972911
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
1-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103150772
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid
CID 103476099
4-(difluoromethyl)-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 62893011
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
CID 79964753
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146492
2-[2-(2,2-difluoroethoxy)ethyl]-N,6-diethyl-5-iodopyrimidin-4-amine
CID 103150418
2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
CID 103150548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid (CID 103150191) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid is CCc1nc(CCOCC(F)F)ncc1C(=O)O.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid?
The InChIKey is AHZIMQUCHNSMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-2-8-7(11(16)17)5-14-10(15-8)3-4-18-6-9(12)13/h5,9H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid has a molecular weight of 260.24 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 103150191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).