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

C22H22N2O3 — CID 67060157

IUPAC(2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1cc(OC[C@@H]2Cn3cc(C)c(=O)nc3O2)ccc1-c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-3-16-11-18(9-10-20(16)17-7-5-4-6-8-17)26-14-19-13-24-12-15(2)21(25)23-22(24)27-19/h4-12,19H,3,13-14H2,1-2H3/t19-/m0/s1
InChIKeyWKJKJPYQBXHHAE-IBGZPJMESA-N
MW362.43 g/mol
LogP3.62
Rot. Bonds5

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

(2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 67060157) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID67060157
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1cc(OC[C@@H]2Cn3cc(C)c(=O)nc3O2)ccc1-c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-3-16-11-18(9-10-20(16)17-7-5-4-6-8-17)26-14-19-13-24-12-15(2)21(25)23-22(24)27-19/h4-12,19H,3,13-14H2,1-2H3/t19-/m0/s1
InChIKeyWKJKJPYQBXHHAE-IBGZPJMESA-N
XLogP3.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 67060157) is (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CCc1cc(OC[C@@H]2Cn3cc(C)c(=O)nc3O2)ccc1-c1ccccc1.
What is the InChIKey of (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is WKJKJPYQBXHHAE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-16-11-18(9-10-20(16)17-7-5-4-6-8-17)26-14-19-13-24-12-15(2)21(25)23-22(24)27-19/h4-12,19H,3,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 362.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethyl-4-phenylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67060157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).