4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine

C24H30N6O2S — CID 21101355

IUPAC4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine
SMILESCc1ccc(N(C)c2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2C)cc1
InChIInChI=1S/C24H30N6O2S/c1-17-5-9-20(10-6-17)28(4)23-19(3)22(25)26-24(27-23)29-13-15-30(16-14-29)33(31,32)21-11-7-18(2)8-12-21/h5-12H,13-16H2,1-4H3,(H2,25,26,27)
InChIKeyHIPIUQUUTYFJGC-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.26
Rot. Bonds5

About 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine

4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine (PubChem CID 21101355) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine
PubChem CID21101355
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine
SMILESCc1ccc(N(C)c2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2C)cc1
InChIInChI=1S/C24H30N6O2S/c1-17-5-9-20(10-6-17)28(4)23-19(3)22(25)26-24(27-23)29-13-15-30(16-14-29)33(31,32)21-11-7-18(2)8-12-21/h5-12H,13-16H2,1-4H3,(H2,25,26,27)
InChIKeyHIPIUQUUTYFJGC-UHFFFAOYSA-N
XLogP3.26
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 12608464
6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11433541
N,N-dimethyl-6-(4-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870910
N,N-dimethyl-6-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870903
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyrimidine
CID 36551128
N,N-dimethyl-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridazin-4-amine
CID 91968763
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
6-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-2-ylpyrimidin-4-amine
CID 134410110
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine (CID 21101355) is 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine is Cc1ccc(N(C)c2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2C)cc1.
What is the InChIKey of 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine?
The InChIKey is HIPIUQUUTYFJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-17-5-9-20(10-6-17)28(4)23-19(3)22(25)26-24(27-23)29-13-15-30(16-14-29)33(31,32)21-11-7-18(2)8-12-21/h5-12H,13-16H2,1-4H3,(H2,25,26,27).
What are the key properties of 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine?
4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine has a molecular weight of 466.61 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-dimethyl-4-N-(4-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 21101355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).