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

C24H30N2O4 — CID 67061011

IUPAC2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(2-hydroxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CCO)n2c(n1)OC(COc1ccc(C3C4CCCC3CCC4)cc1)C2
InChIInChI=1S/C24H30N2O4/c27-12-11-19-13-22(28)25-24-26(19)14-21(30-24)15-29-20-9-7-18(8-10-20)23-16-3-1-4-17(23)6-2-5-16/h7-10,13,16-17,21,23,27H,1-6,11-12,14-15H2
InChIKeyZGPWFWMGDZHVJD-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.30
Rot. Bonds6

About 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

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 (PubChem CID 67061011) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(2-hydroxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID67061011
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(2-hydroxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CCO)n2c(n1)OC(COc1ccc(C3C4CCCC3CCC4)cc1)C2
InChIInChI=1S/C24H30N2O4/c27-12-11-19-13-22(28)25-24-26(19)14-21(30-24)15-29-20-9-7-18(8-10-20)23-16-3-1-4-17(23)6-2-5-16/h7-10,13,16-17,21,23,27H,1-6,11-12,14-15H2
InChIKeyZGPWFWMGDZHVJD-UHFFFAOYSA-N
XLogP3.30
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061026
(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072999
(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-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 154461891
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948
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)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 87253587
(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
(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-dichlorophenyl)phenoxy]methyl]-5-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060094
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1cc(CCO)n2c(n1)OC(COc1ccc(C3C4CCCC3CCC4)cc1)C2.
What is the InChIKey of 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?
The InChIKey is ZGPWFWMGDZHVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-12-11-19-13-22(28)25-24-26(19)14-21(30-24)15-29-20-9-7-18(8-10-20)23-16-3-1-4-17(23)6-2-5-16/h7-10,13,16-17,21,23,27H,1-6,11-12,14-15H2.
What are the key properties of 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?
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 has a molecular weight of 410.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67061011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).