2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide

C21H21N5O2S — CID 155568441

IUPAC2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(Nc3ccccc3C(N)=O)c2)n1
InChIInChI=1S/C21H21N5O2S/c1-13-10-14(2)24-21(23-13)29-12-19(27)26-16-7-5-6-15(11-16)25-18-9-4-3-8-17(18)20(22)28/h3-11,25H,12H2,1-2H3,(H2,22,28)(H,26,27)
InChIKeyTWTPPOVCBVJGKQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.67
Rot. Bonds7

About 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide

2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide (PubChem CID 155568441) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide.

Molecular Properties

Compound Name2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide
PubChem CID155568441
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(Nc3ccccc3C(N)=O)c2)n1
InChIInChI=1S/C21H21N5O2S/c1-13-10-14(2)24-21(23-13)29-12-19(27)26-16-7-5-6-15(11-16)25-18-9-4-3-8-17(18)20(22)28/h3-11,25H,12H2,1-2H3,(H2,22,28)(H,26,27)
InChIKeyTWTPPOVCBVJGKQ-UHFFFAOYSA-N
XLogP3.67
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide?
The IUPAC name of 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide (CID 155568441) is 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide.
What is the SMILES notation for 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide?
The canonical SMILES for 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide is Cc1cc(C)nc(SCC(=O)Nc2cccc(Nc3ccccc3C(N)=O)c2)n1.
What is the InChIKey of 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide?
The InChIKey is TWTPPOVCBVJGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-10-14(2)24-21(23-13)29-12-19(27)26-16-7-5-6-15(11-16)25-18-9-4-3-8-17(18)20(22)28/h3-11,25H,12H2,1-2H3,(H2,22,28)(H,26,27).
What are the key properties of 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide?
2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]anilino]benzamide is sourced from PubChem (CID 155568441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).