2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide

C35H33N3O2S — CID 42739481

IUPAC2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
SMILESCc1nc(SCc2ccccc2C(=O)NC(Cc2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C35H33N3O2S/c1-25-31(22-26-14-6-3-7-15-26)34(40)38(2)35(36-25)41-24-29-20-12-13-21-30(29)33(39)37-32(28-18-10-5-11-19-28)23-27-16-8-4-9-17-27/h3-21,32H,22-24H2,1-2H3,(H,37,39)
InChIKeyDELIWEJAJHMMDP-UHFFFAOYSA-N
MW559.74 g/mol
LogP6.69
Rot. Bonds10

About 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide

2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide (PubChem CID 42739481) has the molecular formula C35H33N3O2S and a molecular weight of 559.74 g/mol. Its IUPAC name is 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide.

Molecular Properties

Compound Name2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
PubChem CID42739481
Molecular FormulaC35H33N3O2S
Molecular Weight559.74 g/mol
Exact Mass559.23
IUPAC Name2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
SMILESCc1nc(SCc2ccccc2C(=O)NC(Cc2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C35H33N3O2S/c1-25-31(22-26-14-6-3-7-15-26)34(40)38(2)35(36-25)41-24-29-20-12-13-21-30(29)33(39)37-32(28-18-10-5-11-19-28)23-27-16-8-4-9-17-27/h3-21,32H,22-24H2,1-2H3,(H,37,39)
InChIKeyDELIWEJAJHMMDP-UHFFFAOYSA-N
XLogP6.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
3,6-dimethyl-5-[(4-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7231989
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
CID 7207154
3-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42739493
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
CID 42737916

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The IUPAC name of 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide (CID 42739481) is 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide.
What is the SMILES notation for 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The canonical SMILES for 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide is Cc1nc(SCc2ccccc2C(=O)NC(Cc2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The InChIKey is DELIWEJAJHMMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2S/c1-25-31(22-26-14-6-3-7-15-26)34(40)38(2)35(36-25)41-24-29-20-12-13-21-30(29)33(39)37-32(28-18-10-5-11-19-28)23-27-16-8-4-9-17-27/h3-21,32H,22-24H2,1-2H3,(H,37,39).
What are the key properties of 2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide has a molecular weight of 559.74 g/mol, XLogP of 6.69, 10 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)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide is sourced from PubChem (CID 42739481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).