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

C9H11F3N2O2 — CID 103241916

IUPAC2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESCc1nc(OCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O2/c1-6-13-7(15)5-8(14-6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyWKRFLFHHAXTHRI-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.80
Rot. Bonds4

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

2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 103241916) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
PubChem CID103241916
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESCc1nc(OCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O2/c1-6-13-7(15)5-8(14-6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyWKRFLFHHAXTHRI-UHFFFAOYSA-N
XLogP1.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.80
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-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
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-(cyclopropylmethoxy)-5-fluoro-2-methyl-1H-pyrimidin-6-one
CID 134556313
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-cyclopropyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240401
2-methyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240403

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (CID 103241916) is 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is Cc1nc(OCCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is WKRFLFHHAXTHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6-13-7(15)5-8(14-6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 236.19 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).