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

C19H18N6S — CID 22544317

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCc1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2N)cc1
InChIInChI=1S/C19H18N6S/c1-2-12-7-9-13(10-8-12)23-17-16(20)18(22-11-21-17)25-19-24-14-5-3-4-6-15(14)26-19/h3-11H,2,20H2,1H3,(H2,21,22,23,24,25)
InChIKeyKJYSNPBVAMVDKF-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.72
Rot. Bonds5

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

4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22544317) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22544317
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCc1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2N)cc1
InChIInChI=1S/C19H18N6S/c1-2-12-7-9-13(10-8-12)23-17-16(20)18(22-11-21-17)25-19-24-14-5-3-4-6-15(14)26-19/h3-11H,2,20H2,1H3,(H2,21,22,23,24,25)
InChIKeyKJYSNPBVAMVDKF-UHFFFAOYSA-N
XLogP4.72
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22544353
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19146028
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145540
4-N-(1,3-benzothiazol-2-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 19146005
6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540079
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
4-N-(4-ethylphenyl)-6-N-(4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22544339
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19146041
4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543666

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine (CID 22544317) is 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine is CCc1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2N)cc1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is KJYSNPBVAMVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-2-12-7-9-13(10-8-12)23-17-16(20)18(22-11-21-17)25-19-24-14-5-3-4-6-15(14)26-19/h3-11H,2,20H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 362.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22544317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).