4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine

C13H15N7S — CID 19145540

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
SMILESCN(C)Nc1ncnc(Nc2nc3ccccc3s2)c1N
InChIInChI=1S/C13H15N7S/c1-20(2)19-12-10(14)11(15-7-16-12)18-13-17-8-5-3-4-6-9(8)21-13/h3-7H,14H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyCLFZVODLHQOBKF-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.30
Rot. Bonds4

About 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine

4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine (PubChem CID 19145540) has the molecular formula C13H15N7S and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
PubChem CID19145540
Molecular FormulaC13H15N7S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
SMILESCN(C)Nc1ncnc(Nc2nc3ccccc3s2)c1N
InChIInChI=1S/C13H15N7S/c1-20(2)19-12-10(14)11(15-7-16-12)18-13-17-8-5-3-4-6-9(8)21-13/h3-7H,14H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyCLFZVODLHQOBKF-UHFFFAOYSA-N
XLogP2.30
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,3-benzothiazol-2-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 19146005
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
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-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543666
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
4-N-(1,3-benzothiazol-2-yl)-6-cyclohexyloxypyrimidine-4,5-diamine
CID 19146051
4,6-bis(2,2-dimethylhydrazinyl)pyrimidin-5-amine
CID 19145537
N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19145981
6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139612
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144485
4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19146006
4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19146024

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine (CID 19145540) is 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine is CN(C)Nc1ncnc(Nc2nc3ccccc3s2)c1N.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine?
The InChIKey is CLFZVODLHQOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7S/c1-20(2)19-12-10(14)11(15-7-16-12)18-13-17-8-5-3-4-6-9(8)21-13/h3-7H,14H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine has a molecular weight of 301.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19145540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).