4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C11H15F3N2O2 — CID 136967813

IUPAC4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1C(C)C
InChIInChI=1S/C11H15F3N2O2/c1-6(2)9-7(3)15-8(16-10(9)17)4-18-5-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyPHMKLLQCWDDRPO-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.28
Rot. Bonds4

About 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136967813) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136967813
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1C(C)C
InChIInChI=1S/C11H15F3N2O2/c1-6(2)9-7(3)15-8(16-10(9)17)4-18-5-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyPHMKLLQCWDDRPO-UHFFFAOYSA-N
XLogP2.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-5-(2-propyl)-2-trifluoromethyl-4H-pyrimidin-4-one
CID 136043553
4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473473
5-ethyl-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 113819703
4-hydroxy-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 113819704
4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136064331
2,4-dimethyl-5-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136148420
4-methyl-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288768
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-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136852734

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136967813) is 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is Cc1nc(COCC(F)(F)F)[nH]c(=O)c1C(C)C.
What is the InChIKey of 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is PHMKLLQCWDDRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-6(2)9-7(3)15-8(16-10(9)17)4-18-5-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16,17).
What are the key properties of 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 264.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136967813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).