2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide

C18H23N3O2S — CID 45488492

IUPAC2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(C)c(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C18H23N3O2S/c1-4-10-19-16(22)12-24-18-20-13(2)15(17(23)21(18)3)11-14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,22)
InChIKeyXDELZUVUYHXUGB-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.30
Rot. Bonds7

About 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide

2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide (PubChem CID 45488492) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide
PubChem CID45488492
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(C)c(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C18H23N3O2S/c1-4-10-19-16(22)12-24-18-20-13(2)15(17(23)21(18)3)11-14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,22)
InChIKeyXDELZUVUYHXUGB-UHFFFAOYSA-N
XLogP2.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide?
The IUPAC name of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide (CID 45488492) is 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide?
The canonical SMILES for 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide is CCCNC(=O)CSc1nc(C)c(Cc2ccccc2)c(=O)n1C.
What is the InChIKey of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide?
The InChIKey is XDELZUVUYHXUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-4-10-19-16(22)12-24-18-20-13(2)15(17(23)21(18)3)11-14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,22).
What are the key properties of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide?
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide has a molecular weight of 345.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide is sourced from PubChem (CID 45488492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).