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

C20H18N6O2S — CID 19146479

IUPAC6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(Nc4ccc5c(c4)OCCO5)c3N)nc12
InChIInChI=1S/C20H18N6O2S/c1-11-3-2-4-15-17(11)25-20(29-15)26-19-16(21)18(22-10-23-19)24-12-5-6-13-14(9-12)28-8-7-27-13/h2-6,9-10H,7-8,21H2,1H3,(H2,22,23,24,25,26)
InChIKeyDBYAGPOVEFSJMN-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.24
Rot. Bonds4

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

6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (PubChem CID 19146479) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
PubChem CID19146479
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(Nc4ccc5c(c4)OCCO5)c3N)nc12
InChIInChI=1S/C20H18N6O2S/c1-11-3-2-4-15-17(11)25-20(29-15)26-19-16(21)18(22-10-23-19)24-12-5-6-13-14(9-12)28-8-7-27-13/h2-6,9-10H,7-8,21H2,1H3,(H2,22,23,24,25,26)
InChIKeyDBYAGPOVEFSJMN-UHFFFAOYSA-N
XLogP4.24
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143328
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19150053
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144343
6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135651
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19146973
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19150023
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150032
6-N-(3,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23484884

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 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) is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is Cc1cccc2sc(Nc3ncnc(Nc4ccc5c(c4)OCCO5)c3N)nc12.
What is the InChIKey of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The InChIKey is DBYAGPOVEFSJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-11-3-2-4-15-17(11)25-20(29-15)26-19-16(21)18(22-10-23-19)24-12-5-6-13-14(9-12)28-8-7-27-13/h2-6,9-10H,7-8,21H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine has a molecular weight of 406.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19146479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).