2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C21H28N2O3 — CID 25071739

IUPAC2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC2Cn3ccc(=O)nc3O2)cc1
InChIInChI=1S/C21H28N2O3/c1-20(2,3)14-21(4,5)15-6-8-16(9-7-15)25-13-17-12-23-11-10-18(24)22-19(23)26-17/h6-11,17H,12-14H2,1-5H3
InChIKeyPOGZQRHMSLZNAK-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.80
Rot. Bonds5

About 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 25071739) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID25071739
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC2Cn3ccc(=O)nc3O2)cc1
InChIInChI=1S/C21H28N2O3/c1-20(2,3)14-21(4,5)15-6-8-16(9-7-15)25-13-17-12-23-11-10-18(24)22-19(23)26-17/h6-11,17H,12-14H2,1-5H3
InChIKeyPOGZQRHMSLZNAK-UHFFFAOYSA-N
XLogP3.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072054
2-[(3,4-dimethoxyphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072687
2-[[4-(2-ethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060075
2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 68527593
2-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060126
(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030224
(2S)-2-[[4-(3-chlorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67059933
2-[[4-(1,2,2,3-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 69089036
2-[[4-(2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072994
2-[(4-tert-butylphenoxy)methyl]-6-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060970
2-[2-(4-tert-butyl-2-methylphenyl)ethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 70294120
(2S)-2-[[4-(4-fluorophenyl)-2-methylphenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060113

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 25071739) is 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CC(C)(C)CC(C)(C)c1ccc(OCC2Cn3ccc(=O)nc3O2)cc1.
What is the InChIKey of 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is POGZQRHMSLZNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-20(2,3)14-21(4,5)15-6-8-16(9-7-15)25-13-17-12-23-11-10-18(24)22-19(23)26-17/h6-11,17H,12-14H2,1-5H3.
What are the key properties of 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 356.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25071739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).