3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

C12H16F2N2O4 — CID 136842490

IUPAC3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C12H16F2N2O4/c1-7-8(2-3-11(17)18)12(19)16-10(15-7)4-5-20-6-9(13)14/h9H,2-6H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyYSRCAKGCIRTRGM-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.92
Rot. Bonds8

About 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 136842490) has the molecular formula C12H16F2N2O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
PubChem CID136842490
Molecular FormulaC12H16F2N2O4
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C12H16F2N2O4/c1-7-8(2-3-11(17)18)12(19)16-10(15-7)4-5-20-6-9(13)14/h9H,2-6H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyYSRCAKGCIRTRGM-UHFFFAOYSA-N
XLogP0.92
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973631
3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 135973619
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136842459
3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973653
2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
CID 103150548
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid
CID 103151376
3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973589
3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136842486
5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842481
3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136889147
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide
CID 137302364

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 136842490) is 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is Cc1nc(CCOCC(F)F)[nH]c(=O)c1CCC(=O)O.
What is the InChIKey of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The InChIKey is YSRCAKGCIRTRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4/c1-7-8(2-3-11(17)18)12(19)16-10(15-7)4-5-20-6-9(13)14/h9H,2-6H2,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 136842490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).