6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

C22H24N6S — CID 22540079

IUPAC6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1
InChIInChI=1S/C22H24N6S/c1-3-4-5-15-7-9-16(10-8-15)26-20-19(23)21(25-13-24-20)28-22-27-17-11-6-14(2)12-18(17)29-22/h6-13H,3-5,23H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyXXIIKWMKEPUVBW-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.81
Rot. Bonds7

About 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (PubChem CID 22540079) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
PubChem CID22540079
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1
InChIInChI=1S/C22H24N6S/c1-3-4-5-15-7-9-16(10-8-15)26-20-19(23)21(25-13-24-20)28-22-27-17-11-6-14(2)12-18(17)29-22/h6-13H,3-5,23H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyXXIIKWMKEPUVBW-UHFFFAOYSA-N
XLogP5.81
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
6-imidazol-1-yl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150162
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19149887
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135845
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (CID 22540079) is 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is CCCCc1ccc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1.
What is the InChIKey of 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The InChIKey is XXIIKWMKEPUVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-3-4-5-15-7-9-16(10-8-15)26-20-19(23)21(25-13-24-20)28-22-27-17-11-6-14(2)12-18(17)29-22/h6-13H,3-5,23H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine has a molecular weight of 404.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22540079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).