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

C21H20N2O3 — CID 25073303

IUPAC(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(OC[C@@H]3Cn4ccc(=O)nc4O3)cc2)c1C
InChIInChI=1S/C21H20N2O3/c1-14-4-3-5-19(15(14)2)16-6-8-17(9-7-16)25-13-18-12-23-11-10-20(24)22-21(23)26-18/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeySQNOKDZFZRJKEY-SFHVURJKSA-N
MW348.40 g/mol
LogP3.37
Rot. Bonds4

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

(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 25073303) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID25073303
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(OC[C@@H]3Cn4ccc(=O)nc4O3)cc2)c1C
InChIInChI=1S/C21H20N2O3/c1-14-4-3-5-19(15(14)2)16-6-8-17(9-7-16)25-13-18-12-23-11-10-20(24)22-21(23)26-18/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeySQNOKDZFZRJKEY-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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Related Compounds

(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060124
(S)-2-(4-tert-butyl-phenoxymethyl)-2,3-dihydro-oxazolo[3,2-a]pyrimidin-7-one
CID 25073615
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 50992248
(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030965
(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-dimethylphenyl)phenoxy]methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060162
(s)-2-(1,1-Dimethyl-indan-5-yloxymethyl)-2,3-dihydro-oxazolo[3,2-a]pyrimidin-7-one
CID 67053797
2-(4-Cyclohexyl-phenoxymethyl)-5-trifluoromethyl-2,3-dihydro-oxazolo[3,2-a]pyrimidin-7-one
CID 25070793
(S)-2-(4-cyclohexyl-phenoxymethyl)-5-fluoromethyl-2,3-dihydro-oxazolo[3,2 a]-pyrimidin-7-one
CID 25071432
(S)-2-(4-Cyclohexyl-phenoxymethyl)-5-(1-fluoro-1-methyl-ethyl)-2,3-dihydro-oxazolo-[3,2-a]pyrimidin-7-one
CID 25071434
2-[[4-(Trifluoromethyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072379
2-[(4-Tert-butylphenoxy)methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25073308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 25073303) is (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is Cc1cccc(-c2ccc(OC[C@@H]3Cn4ccc(=O)nc4O3)cc2)c1C.
What is the InChIKey of (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is SQNOKDZFZRJKEY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-4-3-5-19(15(14)2)16-6-8-17(9-7-16)25-13-18-12-23-11-10-20(24)22-21(23)26-18/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[[4-(2,3-dimethylphenyl)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)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25073303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).