2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C11H16F2N2O3 — CID 136842442

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1CCO
InChIInChI=1S/C11H16F2N2O3/c1-7-8(2-4-16)11(17)15-10(14-7)3-5-18-6-9(12)13/h9,16H,2-6H2,1H3,(H,14,15,17)
InChIKeyJIZWBONNUKMHRC-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.44
Rot. Bonds7

About 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136842442) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136842442
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1CCO
InChIInChI=1S/C11H16F2N2O3/c1-7-8(2-4-16)11(17)15-10(14-7)3-5-18-6-9(12)13/h9,16H,2-6H2,1H3,(H,14,15,17)
InChIKeyJIZWBONNUKMHRC-UHFFFAOYSA-N
XLogP0.44
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.44
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

Ethyl (2-Methyl-6-trifluoromethyl-3H-pyrimidin-4-on-5-yl)acetate
CID 136102355
5-(2-hydroxyethyl)-2,6-dimethyl-1H-pyrimidin-4-one
CID 135459367
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
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
4-methyl-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842437
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136842440
4-ethyl-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842441
5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842443
2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
CID 136842488

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 136842442) is 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is Cc1nc(CCOCC(F)F)[nH]c(=O)c1CCO.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is JIZWBONNUKMHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-7-8(2-4-16)11(17)15-10(14-7)3-5-18-6-9(12)13/h9,16H,2-6H2,1H3,(H,14,15,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 262.26 g/mol, XLogP of 0.44, 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-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).