2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C27H30N2O5 — CID 67060053

IUPAC2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1ccc(-c2ccc(OCC3Cn4c(C(OC)C5CCCO5)cc(=O)nc4O3)cc2)cc1
InChIInChI=1S/C27H30N2O5/c1-3-18-6-8-19(9-7-18)20-10-12-21(13-11-20)33-17-22-16-29-23(15-25(30)28-27(29)34-22)26(31-2)24-5-4-14-32-24/h6-13,15,22,24,26H,3-5,14,16-17H2,1-2H3
InChIKeyZZRCXWLDUNJBTC-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.18
Rot. Bonds8

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

2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 67060053) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID67060053
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1ccc(-c2ccc(OCC3Cn4c(C(OC)C5CCCO5)cc(=O)nc4O3)cc2)cc1
InChIInChI=1S/C27H30N2O5/c1-3-18-6-8-19(9-7-18)20-10-12-21(13-11-20)33-17-22-16-29-23(15-25(30)28-27(29)34-22)26(31-2)24-5-4-14-32-24/h6-13,15,22,24,26H,3-5,14,16-17H2,1-2H3
InChIKeyZZRCXWLDUNJBTC-UHFFFAOYSA-N
XLogP4.18
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060140
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 68526361
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060094
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061026
2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123626445
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25073305
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123393352
2-[[4-(2,5-difluorophenyl)-2-fluorophenoxy]methyl]-5-(oxolan-2-ylmethoxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060215
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(2-hydroxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061011
2-[[4-(2-ethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060075
ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
CID 161019379

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 67060053) is 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CCc1ccc(-c2ccc(OCC3Cn4c(C(OC)C5CCCO5)cc(=O)nc4O3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ZZRCXWLDUNJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-18-6-8-19(9-7-18)20-10-12-21(13-11-20)33-17-22-16-29-23(15-25(30)28-27(29)34-22)26(31-2)24-5-4-14-32-24/h6-13,15,22,24,26H,3-5,14,16-17H2,1-2H3.
What are the key properties of 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 462.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[methoxy(oxolan-2-yl)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67060053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).