N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide

C28H34N4O4S — CID 43821726

IUPACN-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccc(C)cc1)C(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C28H34N4O4S/c1-7-24(27(34)31-23-13-12-22(35-5)15-25(23)36-6)32(16-21-10-8-18(2)9-11-21)26(33)17-37-28-29-19(3)14-20(4)30-28/h8-15,24H,7,16-17H2,1-6H3,(H,31,34)
InChIKeyLZBYHNRTMFDRFX-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.96
Rot. Bonds11

About N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 43821726) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID43821726
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccc(C)cc1)C(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C28H34N4O4S/c1-7-24(27(34)31-23-13-12-22(35-5)15-25(23)36-6)32(16-21-10-8-18(2)9-11-21)26(33)17-37-28-29-19(3)14-20(4)30-28/h8-15,24H,7,16-17H2,1-6H3,(H,31,34)
InChIKeyLZBYHNRTMFDRFX-UHFFFAOYSA-N
XLogP4.96
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide
CID 43821785
(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide
CID 98203513
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
CID 43821492
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-3-methylbutanamide
CID 43821727
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43821739
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821734
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821870
2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 43821720
N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 43821731
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43821502
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43821499
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132714807

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 43821726) is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCC(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccc(C)cc1)C(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is LZBYHNRTMFDRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-7-24(27(34)31-23-13-12-22(35-5)15-25(23)36-6)32(16-21-10-8-18(2)9-11-21)26(33)17-37-28-29-19(3)14-20(4)30-28/h8-15,24H,7,16-17H2,1-6H3,(H,31,34).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 522.67 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 43821726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).