N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide

C21H25N5O2S — CID 122287424

IUPACN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1
InChIInChI=1S/C21H25N5O2S/c1-15-6-5-7-17(12-15)14-29(27,28)25-19-10-8-18(9-11-19)23-21-22-16(2)13-20(24-21)26(3)4/h5-13,25H,14H2,1-4H3,(H,22,23,24)
InChIKeyNCDIMGNDPIVEJZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.84
Rot. Bonds7

About N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide (PubChem CID 122287424) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide
PubChem CID122287424
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1
InChIInChI=1S/C21H25N5O2S/c1-15-6-5-7-17(12-15)14-29(27,28)25-19-10-8-18(9-11-19)23-21-22-16(2)13-20(24-21)26(3)4/h5-13,25H,14H2,1-4H3,(H,22,23,24)
InChIKeyNCDIMGNDPIVEJZ-UHFFFAOYSA-N
XLogP3.84
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzamide
CID 27537410
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122287418
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 27510283
4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287467
3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287416
2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916169
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122287451
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 122287465
N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-1-(3-methylphenyl)methanesulfonamide
CID 122319799
1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 122296514
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46362638
N-(2-methyl-1,3-benzoxazol-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 110729080

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide (CID 122287424) is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is NCDIMGNDPIVEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-15-6-5-7-17(12-15)14-29(27,28)25-19-10-8-18(9-11-19)23-21-22-16(2)13-20(24-21)26(3)4/h5-13,25H,14H2,1-4H3,(H,22,23,24).
What are the key properties of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide?
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 411.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 122287424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).