4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C12H17F3N2O2 — CID 136842476

IUPAC4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-8(2)5-9-6-11(18)17-10(16-9)3-4-19-7-12(13,14)15/h6,8H,3-5,7H2,1-2H3,(H,16,17,18)
InChIKeyWNIUYOPTZNWSAL-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.09
Rot. Bonds6

About 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842476) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842476
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-8(2)5-9-6-11(18)17-10(16-9)3-4-19-7-12(13,14)15/h6,8H,3-5,7H2,1-2H3,(H,16,17,18)
InChIKeyWNIUYOPTZNWSAL-UHFFFAOYSA-N
XLogP2.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 170351964
4-cyclopropyl-2-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 170352103
4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135975532
4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055371
4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055374
4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288746
4-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288750
4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288752
4-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288772
4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136298745
4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298871
4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802854

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842476) is 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CC(C)Cc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is WNIUYOPTZNWSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-8(2)5-9-6-11(18)17-10(16-9)3-4-19-7-12(13,14)15/h6,8H,3-5,7H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 278.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).