2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C23H30N2O3 — CID 68527593

IUPAC2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC1(C)CC(c2ccc(OCC3Cn4ccc(=O)nc4O3)cc2)CC(C)(C)C1
InChIInChI=1S/C23H30N2O3/c1-22(2)11-17(12-23(3,4)15-22)16-5-7-18(8-6-16)27-14-19-13-25-10-9-20(26)24-21(25)28-19/h5-10,17,19H,11-15H2,1-4H3
InChIKeyYZLLGWGAVQKXCF-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.40
Rot. Bonds4

About 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 68527593) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID68527593
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC1(C)CC(c2ccc(OCC3Cn4ccc(=O)nc4O3)cc2)CC(C)(C)C1
InChIInChI=1S/C23H30N2O3/c1-22(2)11-17(12-23(3,4)15-22)16-5-7-18(8-6-16)27-14-19-13-25-10-9-20(26)24-21(25)28-19/h5-10,17,19H,11-15H2,1-4H3
InChIKeyYZLLGWGAVQKXCF-UHFFFAOYSA-N
XLogP4.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.40
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-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25071739
2-[(3,4-dimethoxyphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072687
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-ethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060075
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
(2S)-2-[[4-(3-chlorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67059933
2-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060126
(2S)-2-[(6-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030968
(2S)-2-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030967
(2S)-2-[[4-(4-fluorophenyl)-2-methylphenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060113
(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030224

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 68527593) is 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CC1(C)CC(c2ccc(OCC3Cn4ccc(=O)nc4O3)cc2)CC(C)(C)C1.
What is the InChIKey of 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is YZLLGWGAVQKXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-22(2)11-17(12-23(3,4)15-22)16-5-7-18(8-6-16)27-14-19-13-25-10-9-20(26)24-21(25)28-19/h5-10,17,19H,11-15H2,1-4H3.
What are the key properties of 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 382.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 68527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).