(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C22H22N2O3 — CID 67060140

IUPAC(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(OC[C@@H]3Cn4c(C)cc(=O)nc4O3)cc2)c1C
InChIInChI=1S/C22H22N2O3/c1-14-5-4-6-20(16(14)3)17-7-9-18(10-8-17)26-13-19-12-24-15(2)11-21(25)23-22(24)27-19/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyQYHUZHNGSCUWNP-IBGZPJMESA-N
MW362.43 g/mol
LogP3.68
Rot. Bonds4

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

(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 67060140) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-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]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID67060140
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(OC[C@@H]3Cn4c(C)cc(=O)nc4O3)cc2)c1C
InChIInChI=1S/C22H22N2O3/c1-14-5-4-6-20(16(14)3)17-7-9-18(10-8-17)26-13-19-12-24-15(2)11-21(25)23-22(24)27-19/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyQYHUZHNGSCUWNP-IBGZPJMESA-N
XLogP3.68
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-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]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 67060140) is (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-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]-5-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]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is Cc1cccc(-c2ccc(OC[C@@H]3Cn4c(C)cc(=O)nc4O3)cc2)c1C.
What is the InChIKey of (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QYHUZHNGSCUWNP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14-5-4-6-20(16(14)3)17-7-9-18(10-8-17)26-13-19-12-24-15(2)11-21(25)23-22(24)27-19/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 362.43 g/mol, XLogP of 3.68, 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]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67060140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).