N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide

C21H23N5O3S — CID 44526249

IUPACN-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C
InChIInChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyAKHLCKMEVWGDGL-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.18
Rot. Bonds7

About N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide

N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 44526249) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID44526249
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C
InChIInChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyAKHLCKMEVWGDGL-UHFFFAOYSA-N
XLogP3.18
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide (CID 44526249) is N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C.
What is the InChIKey of N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is AKHLCKMEVWGDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-12-23-21(24-16-8-6-7-15(11-16)13-30(3,28)29)26-19(14)25-18-10-5-4-9-17(18)20(27)22-2/h4-12H,13H2,1-3H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 425.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 44526249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).