(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C25H32N2O5 — CID 67061026

IUPAC(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(COC2CCCCO2)n2c(n1)O[C@H](COc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C25H32N2O5/c28-23-14-20(16-31-24-8-4-5-13-29-24)27-15-22(32-25(27)26-23)17-30-21-11-9-19(10-12-21)18-6-2-1-3-7-18/h9-12,14,18,22,24H,1-8,13,15-17H2/t22-,24?/m0/s1
InChIKeyIPXLMKNGAXQNID-OWJIYDKWSA-N
MW440.54 g/mol
LogP4.17
Rot. Bonds7

About (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 67061026) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID67061026
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(COC2CCCCO2)n2c(n1)O[C@H](COc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C25H32N2O5/c28-23-14-20(16-31-24-8-4-5-13-29-24)27-15-22(32-25(27)26-23)17-30-21-11-9-19(10-12-21)18-6-2-1-3-7-18/h9-12,14,18,22,24H,1-8,13,15-17H2/t22-,24?/m0/s1
InChIKeyIPXLMKNGAXQNID-OWJIYDKWSA-N
XLogP4.17
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 67061026) is (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is O=c1cc(COC2CCCCO2)n2c(n1)O[C@H](COc1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IPXLMKNGAXQNID-OWJIYDKWSA-N. The full InChI is InChI=1S/C25H32N2O5/c28-23-14-20(16-31-24-8-4-5-13-29-24)27-15-22(32-25(27)26-23)17-30-21-11-9-19(10-12-21)18-6-2-1-3-7-18/h9-12,14,18,22,24H,1-8,13,15-17H2/t22-,24?/m0/s1.
What are the key properties of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 440.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67061026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).