(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine

C22H30N2O3 — CID 141219155

IUPAC(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine
SMILESCCOCC1C=CN=C2O[C@H](COc3ccc(C4CCCCC4)cc3)CN21
InChIInChI=1S/C22H30N2O3/c1-2-25-15-19-12-13-23-22-24(19)14-21(27-22)16-26-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h8-13,17,19,21H,2-7,14-16H2,1H3/t19?,21-/m0/s1
InChIKeyJPGJNWOTUJMKLG-QWAKEFERSA-N
MW370.49 g/mol
LogP4.10
Rot. Bonds7

About (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine

(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine (PubChem CID 141219155) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine
PubChem CID141219155
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine
SMILESCCOCC1C=CN=C2O[C@H](COc3ccc(C4CCCCC4)cc3)CN21
InChIInChI=1S/C22H30N2O3/c1-2-25-15-19-12-13-23-22-24(19)14-21(27-22)16-26-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h8-13,17,19,21H,2-7,14-16H2,1H3/t19?,21-/m0/s1
InChIKeyJPGJNWOTUJMKLG-QWAKEFERSA-N
XLogP4.10
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine?
The IUPAC name of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine (CID 141219155) is (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine.
What is the SMILES notation for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine?
The canonical SMILES for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine is CCOCC1C=CN=C2O[C@H](COc3ccc(C4CCCCC4)cc3)CN21.
What is the InChIKey of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine?
The InChIKey is JPGJNWOTUJMKLG-QWAKEFERSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-2-25-15-19-12-13-23-22-24(19)14-21(27-22)16-26-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h8-13,17,19,21H,2-7,14-16H2,1H3/t19?,21-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine?
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine has a molecular weight of 370.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(ethoxymethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine is sourced from PubChem (CID 141219155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).