2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

C8H9F3N2O2 — CID 103241927

IUPAC2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESCc1nc(OCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2O2/c1-5-12-6(14)4-7(13-5)15-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyZBPDOVYMSUWHNB-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.41
Rot. Bonds3

About 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 103241927) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
PubChem CID103241927
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESCc1nc(OCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2O2/c1-5-12-6(14)4-7(13-5)15-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyZBPDOVYMSUWHNB-UHFFFAOYSA-N
XLogP1.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-4-ethoxy-6-hydroxypyrimidine
CID 12940703
2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one
CID 14801498
4-methoxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 69908735
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide
CID 87944927
2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241790
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate
CID 123625727
4-(difluoromethoxy)-2-methyl-1H-pyrimidin-6-one
CID 139637763
4-(2,2-difluoropropoxy)-2-methyl-1H-pyrimidin-6-one
CID 157879767
4(1H)-Pyrimidinone, 6-ethoxy-2-methyl-
CID 550166
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate
CID 87944928
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 103146606
4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146607

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (CID 103241927) is 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is Cc1nc(OCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is ZBPDOVYMSUWHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5-12-6(14)4-7(13-5)15-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 222.17 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).