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

C11H14F2N2O4 — CID 137012994

IUPAC2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C11H14F2N2O4/c1-6-7(4-10(16)17)11(18)15-9(14-6)2-3-19-5-8(12)13/h8H,2-5H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyNTVAREBQPTYGJA-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.53
Rot. Bonds7

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

2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 137012994) has the molecular formula C11H14F2N2O4 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID137012994
Molecular FormulaC11H14F2N2O4
Molecular Weight276.24 g/mol
Exact Mass276.09
IUPAC Name2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C11H14F2N2O4/c1-6-7(4-10(16)17)11(18)15-9(14-6)2-3-19-5-8(12)13/h8H,2-5H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyNTVAREBQPTYGJA-UHFFFAOYSA-N
XLogP0.53
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.53
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

(2,6-Dimethyl-4-oxo-1,4-dihydropyrimidin-5-yl)acetic acid
CID 135399116
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
ethyl (2,6-dimethyl-3H-pyrimidin-4-on-5yl)acetate
CID 135459178
2-[4-methyl-6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136055366
5-(2-hydroxyethyl)-4-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136219424
2-[4-methyl-6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-5-yl]acetic acid
CID 136283600
5-(2-hydroxyethyl)-4-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288777
ethyl 2-[4-amino-6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-5-yl]acetate
CID 136308031
ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-5-yl]acetate
CID 136308049
2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136842442
5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842443

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 137012994) is 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is Cc1nc(CCOCC(F)F)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is NTVAREBQPTYGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4/c1-6-7(4-10(16)17)11(18)15-9(14-6)2-3-19-5-8(12)13/h8H,2-5H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 276.24 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 137012994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).