2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C18H21FN2O3 — CID 25073308

IUPAC2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(OCC2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C18H21FN2O3/c1-18(2,3)12-4-6-14(7-5-12)23-11-15-10-21-13(9-19)8-16(22)20-17(21)24-15/h4-8,15H,9-11H2,1-3H3
InChIKeyZNWFYOJZCQYAQY-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.85
Rot. Bonds4

About 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 25073308) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID25073308
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(OCC2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C18H21FN2O3/c1-18(2,3)12-4-6-14(7-5-12)23-11-15-10-21-13(9-19)8-16(22)20-17(21)24-15/h4-8,15H,9-11H2,1-3H3
InChIKeyZNWFYOJZCQYAQY-UHFFFAOYSA-N
XLogP2.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060124
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25073303
(S)-2-(4-tert-butyl-phenoxymethyl)-2,3-dihydro-oxazolo[3,2-a]pyrimidin-7-one
CID 25073615
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 50992248
(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030965
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060140
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060162
7-[(4-tert-butylphenoxy)methyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16009314
(s)-2-(1,1-Dimethyl-indan-5-yloxymethyl)-2,3-dihydro-oxazolo[3,2-a]pyrimidin-7-one
CID 67053797
2-(4-Cyclohexyl-phenoxymethyl)-5-trifluoromethyl-2,3-dihydro-oxazolo[3,2-a]pyrimidin-7-one
CID 25070793
(S)-2-(4-cyclohexyl-phenoxymethyl)-5-fluoromethyl-2,3-dihydro-oxazolo[3,2 a]-pyrimidin-7-one
CID 25071432
(S)-2-(4-Cyclohexyl-phenoxymethyl)-5-(1-fluoro-1-methyl-ethyl)-2,3-dihydro-oxazolo-[3,2-a]pyrimidin-7-one
CID 25071434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 25073308) is 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CC(C)(C)c1ccc(OCC2Cn3c(CF)cc(=O)nc3O2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ZNWFYOJZCQYAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-18(2,3)12-4-6-14(7-5-12)23-11-15-10-21-13(9-19)8-16(22)20-17(21)24-15/h4-8,15H,9-11H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 332.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25073308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).