5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one

C24H23N3O2S — CID 135908899

IUPAC5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccccc1-c1nc(CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c(C)o1
InChIInChI=1S/C24H23N3O2S/c1-15-9-7-8-12-19(15)23-26-21(17(3)29-23)14-30-24-25-16(2)20(22(28)27-24)13-18-10-5-4-6-11-18/h4-12H,13-14H2,1-3H3,(H,25,27,28)
InChIKeyDJTZYRVEBVLEMW-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.23
Rot. Bonds6

About 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one

5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135908899) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135908899
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccccc1-c1nc(CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c(C)o1
InChIInChI=1S/C24H23N3O2S/c1-15-9-7-8-12-19(15)23-26-21(17(3)29-23)14-30-24-25-16(2)20(22(28)27-24)13-18-10-5-4-6-11-18/h4-12H,13-14H2,1-3H3,(H,25,27,28)
InChIKeyDJTZYRVEBVLEMW-UHFFFAOYSA-N
XLogP5.23
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 135908899) is 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one is Cc1ccccc1-c1nc(CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c(C)o1.
What is the InChIKey of 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DJTZYRVEBVLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-9-7-8-12-19(15)23-26-21(17(3)29-23)14-30-24-25-16(2)20(22(28)27-24)13-18-10-5-4-6-11-18/h4-12H,13-14H2,1-3H3,(H,25,27,28).
What are the key properties of 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one?
5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 417.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135908899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).