3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one

C24H22ClN3O3 — CID 91911996

IUPAC3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)n(Cc2nc(-c3ccc(Cl)cc3)oc2C)c(=O)c1CCO
InChIInChI=1S/C24H22ClN3O3/c1-15-20(12-13-29)24(30)28(22(26-15)17-6-4-3-5-7-17)14-21-16(2)31-23(27-21)18-8-10-19(25)11-9-18/h3-11,29H,12-14H2,1-2H3
InChIKeyJUIRGSOIUZMBAP-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.42
Rot. Bonds6

About 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one

3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one (PubChem CID 91911996) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
PubChem CID91911996
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)n(Cc2nc(-c3ccc(Cl)cc3)oc2C)c(=O)c1CCO
InChIInChI=1S/C24H22ClN3O3/c1-15-20(12-13-29)24(30)28(22(26-15)17-6-4-3-5-7-17)14-21-16(2)31-23(27-21)18-8-10-19(25)11-9-18/h3-11,29H,12-14H2,1-2H3
InChIKeyJUIRGSOIUZMBAP-UHFFFAOYSA-N
XLogP4.42
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The IUPAC name of 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one (CID 91911996) is 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one is Cc1nc(-c2ccccc2)n(Cc2nc(-c3ccc(Cl)cc3)oc2C)c(=O)c1CCO.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The InChIKey is JUIRGSOIUZMBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-15-20(12-13-29)24(30)28(22(26-15)17-6-4-3-5-7-17)14-21-16(2)31-23(27-21)18-8-10-19(25)11-9-18/h3-11,29H,12-14H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one has a molecular weight of 435.91 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one is sourced from PubChem (CID 91911996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).