(2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C21H22N2O3 — CID 67060225

IUPAC(2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1ccccc1C1=CC=CC(C)(OC[C@@H]2Cn3ccc(=O)nc3O2)C1
InChIInChI=1S/C21H22N2O3/c1-15-6-3-4-8-18(15)16-7-5-10-21(2,12-16)25-14-17-13-23-11-9-19(24)22-20(23)26-17/h3-11,17H,12-14H2,1-2H3/t17-,21?/m0/s1
InChIKeyKPGAWRJFUGWHTN-PBVYKCSPSA-N
MW350.42 g/mol
LogP3.13
Rot. Bonds4

About (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 67060225) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID67060225
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1ccccc1C1=CC=CC(C)(OC[C@@H]2Cn3ccc(=O)nc3O2)C1
InChIInChI=1S/C21H22N2O3/c1-15-6-3-4-8-18(15)16-7-5-10-21(2,12-16)25-14-17-13-23-11-9-19(24)22-20(23)26-17/h3-11,17H,12-14H2,1-2H3/t17-,21?/m0/s1
InChIKeyKPGAWRJFUGWHTN-PBVYKCSPSA-N
XLogP3.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 67060225) is (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is Cc1ccccc1C1=CC=CC(C)(OC[C@@H]2Cn3ccc(=O)nc3O2)C1.
What is the InChIKey of (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KPGAWRJFUGWHTN-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-6-3-4-8-18(15)16-7-5-10-21(2,12-16)25-14-17-13-23-11-9-19(24)22-20(23)26-17/h3-11,17H,12-14H2,1-2H3/t17-,21?/m0/s1.
What are the key properties of (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 350.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67060225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).