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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Related Compounds

6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
Urea deriv. 30
CID 5329836
Urea isostere 11
CID 5329817
Urea deriv. 21
CID 5329827
Urea deriv. 26
CID 5329832
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 31
CID 5329837
Urea deriv. 36
CID 5329842
2-{[2-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075

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).