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

C17H22N6S — CID 19150023

IUPAC4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(NCCC(C)C)c3N)nc12
InChIInChI=1S/C17H22N6S/c1-10(2)7-8-19-15-13(18)16(21-9-20-15)23-17-22-14-11(3)5-4-6-12(14)24-17/h4-6,9-10H,7-8,18H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyIKWBEVCYWADVIG-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.18
Rot. Bonds6

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

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (PubChem CID 19150023) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
PubChem CID19150023
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(NCCC(C)C)c3N)nc12
InChIInChI=1S/C17H22N6S/c1-10(2)7-8-19-15-13(18)16(21-9-20-15)23-17-22-14-11(3)5-4-6-12(14)24-17/h4-6,9-10H,7-8,18H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyIKWBEVCYWADVIG-UHFFFAOYSA-N
XLogP4.18
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135651
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147799
6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22544353
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144343
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19146973
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143328
6-N-(3-methylbutyl)-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147842
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141313
6-N-(3-methylbutyl)-4-N-(6-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22542416
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19150053
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19146479

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (CID 19150023) is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine is Cc1cccc2sc(Nc3ncnc(NCCC(C)C)c3N)nc12.
What is the InChIKey of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The InChIKey is IKWBEVCYWADVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-10(2)7-8-19-15-13(18)16(21-9-20-15)23-17-22-14-11(3)5-4-6-12(14)24-17/h4-6,9-10H,7-8,18H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine has a molecular weight of 342.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).