3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide

C19H20N6O3S — CID 25138027

IUPAC3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(NS(C)(=O)=O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H20N6O3S/c1-12-6-7-15(25-29(2,27)28)11-16(12)23-17-8-9-21-19(24-17)22-14-5-3-4-13(10-14)18(20)26/h3-11,25H,1-2H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyQTHIVEIOENULRA-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.74
Rot. Bonds7

About 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide

3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 25138027) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
PubChem CID25138027
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(NS(C)(=O)=O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H20N6O3S/c1-12-6-7-15(25-29(2,27)28)11-16(12)23-17-8-9-21-19(24-17)22-14-5-3-4-13(10-14)18(20)26/h3-11,25H,1-2H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyQTHIVEIOENULRA-UHFFFAOYSA-N
XLogP2.74
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
CID 25138016
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
N-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 71225292
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 44532680
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
3-[[2-(3-ethylanilino)pyrimidin-4-yl]amino]-4-methylphenol
CID 123833120
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide (CID 25138027) is 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide is Cc1ccc(NS(C)(=O)=O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is QTHIVEIOENULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-12-6-7-15(25-29(2,27)28)11-16(12)23-17-8-9-21-19(24-17)22-14-5-3-4-13(10-14)18(20)26/h3-11,25H,1-2H3,(H2,20,26)(H2,21,22,23,24).
What are the key properties of 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 412.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).