2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide

C31H31ClN4O4S — CID 43821720

IUPAC2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(Cl)cc2)N(Cc2ccccc2)C(=O)CSc2nc(C)cc(C)n2)c(OC)c1
InChIInChI=1S/C31H31ClN4O4S/c1-20-16-21(2)34-31(33-20)41-19-28(37)36(18-22-8-6-5-7-9-22)29(23-10-12-24(32)13-11-23)30(38)35-26-15-14-25(39-3)17-27(26)40-4/h5-17,29H,18-19H2,1-4H3,(H,35,38)
InChIKeyYSAZFRGSPULNMJ-UHFFFAOYSA-N
MW591.13 g/mol
LogP6.26
Rot. Bonds11

About 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide

2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 43821720) has the molecular formula C31H31ClN4O4S and a molecular weight of 591.13 g/mol. Its IUPAC name is 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID43821720
Molecular FormulaC31H31ClN4O4S
Molecular Weight591.13 g/mol
Exact Mass590.18
IUPAC Name2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(Cl)cc2)N(Cc2ccccc2)C(=O)CSc2nc(C)cc(C)n2)c(OC)c1
InChIInChI=1S/C31H31ClN4O4S/c1-20-16-21(2)34-31(33-20)41-19-28(37)36(18-22-8-6-5-7-9-22)29(23-10-12-24(32)13-11-23)30(38)35-26-15-14-25(39-3)17-27(26)40-4/h5-17,29H,18-19H2,1-4H3,(H,35,38)
InChIKeyYSAZFRGSPULNMJ-UHFFFAOYSA-N
XLogP6.26
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 56.26
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
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]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821820
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821870
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43821739
2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 4161325
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]butanamide
CID 43821726
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43821070
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43821499
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 43820472

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide (CID 43821720) is 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(Cl)cc2)N(Cc2ccccc2)C(=O)CSc2nc(C)cc(C)n2)c(OC)c1.
What is the InChIKey of 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is YSAZFRGSPULNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S/c1-20-16-21(2)34-31(33-20)41-19-28(37)36(18-22-8-6-5-7-9-22)29(23-10-12-24(32)13-11-23)30(38)35-26-15-14-25(39-3)17-27(26)40-4/h5-17,29H,18-19H2,1-4H3,(H,35,38).
What are the key properties of 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide?
2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 591.13 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 43821720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).