(2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C21H20N2O3 — CID 67060014

IUPAC(2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1ccccc1-c1ccc(OC[C@@H]2Cn3cc(C)c(=O)nc3O2)cc1
InChIInChI=1S/C21H20N2O3/c1-14-5-3-4-6-19(14)16-7-9-17(10-8-16)25-13-18-12-23-11-15(2)20(24)22-21(23)26-18/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyOPXCTGVZTMFABC-SFHVURJKSA-N
MW348.40 g/mol
LogP3.37
Rot. Bonds4

About (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 67060014) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID67060014
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1ccccc1-c1ccc(OC[C@@H]2Cn3cc(C)c(=O)nc3O2)cc1
InChIInChI=1S/C21H20N2O3/c1-14-5-3-4-6-19(14)16-7-9-17(10-8-16)25-13-18-12-23-11-15(2)20(24)22-21(23)26-18/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyOPXCTGVZTMFABC-SFHVURJKSA-N
XLogP3.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 67060014) is (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is Cc1ccccc1-c1ccc(OC[C@@H]2Cn3cc(C)c(=O)nc3O2)cc1.
What is the InChIKey of (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OPXCTGVZTMFABC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-5-3-4-6-19(14)16-7-9-17(10-8-16)25-13-18-12-23-11-15(2)20(24)22-21(23)26-18/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 348.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-2-[[4-(2-methylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67060014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).