2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

C24H27N3O3S — CID 135465278

IUPAC2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C24H27N3O3S/c1-4-26(5-2)21(28)16-31-24-25-22(29)20(15-18-9-7-6-8-10-18)23(30)27(24)19-13-11-17(3)12-14-19/h6-14,29H,4-5,15-16H2,1-3H3
InChIKeyUIUVLIHXEJZEMQ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.80
Rot. Bonds8

About 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 135465278) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID135465278
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C24H27N3O3S/c1-4-26(5-2)21(28)16-31-24-25-22(29)20(15-18-9-7-6-8-10-18)23(30)27(24)19-13-11-17(3)12-14-19/h6-14,29H,4-5,15-16H2,1-3H3
InChIKeyUIUVLIHXEJZEMQ-UHFFFAOYSA-N
XLogP3.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (CID 135465278) is 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is UIUVLIHXEJZEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-26(5-2)21(28)16-31-24-25-22(29)20(15-18-9-7-6-8-10-18)23(30)27(24)19-13-11-17(3)12-14-19/h6-14,29H,4-5,15-16H2,1-3H3.
What are the key properties of 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 437.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 135465278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).