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

C25H28N2O4 — CID 123626445

IUPAC2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(OCC3Cn4c(COC(C)C)cc(=O)nc4O3)cc2)c1C
InChIInChI=1S/C25H28N2O4/c1-16(2)29-14-20-12-24(28)26-25-27(20)13-22(31-25)15-30-21-10-8-19(9-11-21)23-7-5-6-17(3)18(23)4/h5-12,16,22H,13-15H2,1-4H3
InChIKeyCWZUZUQJJDOCEC-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.29
Rot. Bonds7

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

2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 123626445) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID123626445
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(OCC3Cn4c(COC(C)C)cc(=O)nc4O3)cc2)c1C
InChIInChI=1S/C25H28N2O4/c1-16(2)29-14-20-12-24(28)26-25-27(20)13-22(31-25)15-30-21-10-8-19(9-11-21)23-7-5-6-17(3)18(23)4/h5-12,16,22H,13-15H2,1-4H3
InChIKeyCWZUZUQJJDOCEC-UHFFFAOYSA-N
XLogP4.29
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 123626445) is 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is Cc1cccc(-c2ccc(OCC3Cn4c(COC(C)C)cc(=O)nc4O3)cc2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is CWZUZUQJJDOCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16(2)29-14-20-12-24(28)26-25-27(20)13-22(31-25)15-30-21-10-8-19(9-11-21)23-7-5-6-17(3)18(23)4/h5-12,16,22H,13-15H2,1-4H3.
What are the key properties of 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 420.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 123626445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).