(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C18H22N2O3 — CID 51030224

IUPAC(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cn2c(nc1=O)O[C@H](COc1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C18H22N2O3/c1-12-9-20-10-15(23-17(20)19-16(12)21)11-22-14-7-5-13(6-8-14)18(2,3)4/h5-9,15H,10-11H2,1-4H3/t15-/m0/s1
InChIKeyRRRSIYYKXNAXEG-HNNXBMFYSA-N
MW314.39 g/mol
LogP2.69
Rot. Bonds3

About (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 51030224) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID51030224
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cn2c(nc1=O)O[C@H](COc1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C18H22N2O3/c1-12-9-20-10-15(23-17(20)19-16(12)21)11-22-14-7-5-13(6-8-14)18(2,3)4/h5-9,15H,10-11H2,1-4H3/t15-/m0/s1
InChIKeyRRRSIYYKXNAXEG-HNNXBMFYSA-N
XLogP2.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-6-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060970
(2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060014
(2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060157
2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25071739
(2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030506
2-[(4-tert-butylphenoxy)methyl]-5-methyl-2,3-dihydroimidazo[2,1-b][1,3]oxazole-6-carboxamide
CID 138108847
6-ethyl-2-[(3-methylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123755535
2-[(4-cyclohexylphenoxy)methyl]-6-(2-methoxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25071113
(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene
CID 44512222
2-[(4-bromophenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072054
(2S)-2-[(4-tert-butylphenoxy)methyl]-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine
CID 141219157
(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole
CID 44512401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 51030224) is (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is Cc1cn2c(nc1=O)O[C@H](COc1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is RRRSIYYKXNAXEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-9-20-10-15(23-17(20)19-16(12)21)11-22-14-7-5-13(6-8-14)18(2,3)4/h5-9,15H,10-11H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 314.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 51030224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).