2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide

C28H34N4O3S — CID 3604238

IUPAC2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(C)C)N(Cc2ccccc2C)C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C28H34N4O3S/c1-18(2)26(27(34)31-23-11-13-24(35-6)14-12-23)32(16-22-10-8-7-9-19(22)3)25(33)17-36-28-29-20(4)15-21(5)30-28/h7-15,18,26H,16-17H2,1-6H3,(H,31,34)
InChIKeyBCZILAYJZBFLKI-UHFFFAOYSA-N
MW506.67 g/mol
LogP5.19
Rot. Bonds10

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 3604238) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID3604238
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(C)C)N(Cc2ccccc2C)C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C28H34N4O3S/c1-18(2)26(27(34)31-23-11-13-24(35-6)14-12-23)32(16-22-10-8-7-9-19(22)3)25(33)17-36-28-29-20(4)15-21(5)30-28/h7-15,18,26H,16-17H2,1-6H3,(H,31,34)
InChIKeyBCZILAYJZBFLKI-UHFFFAOYSA-N
XLogP5.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-3-methylbutanamide
CID 43821727
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-3-methylbutanamide
CID 43821602
(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 1491999
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 43822023
N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide
CID 3336746
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-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
CID 43821492
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-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43822055
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 43821924
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 1492261
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821633

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide (CID 3604238) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C(C(C)C)N(Cc2ccccc2C)C(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is BCZILAYJZBFLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-18(2)26(27(34)31-23-11-13-24(35-6)14-12-23)32(16-22-10-8-7-9-19(22)3)25(33)17-36-28-29-20(4)15-21(5)30-28/h7-15,18,26H,16-17H2,1-6H3,(H,31,34).
What are the key properties of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 506.67 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 3604238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).