3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide

C21H20N6OS — CID 127024718

IUPAC3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(NC(C)c2cccc(/C(N)=N/O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H20N6OS/c1-12(14-4-3-5-16(8-14)21(22)27-28)24-20-10-18(25-13(2)26-20)15-6-7-17-19(9-15)29-11-23-17/h3-12,28H,1-2H3,(H2,22,27)(H,24,25,26)
InChIKeyZOUVGETWIHTFRP-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.33
Rot. Bonds5

About 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide

3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 127024718) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID127024718
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(NC(C)c2cccc(/C(N)=N/O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H20N6OS/c1-12(14-4-3-5-16(8-14)21(22)27-28)24-20-10-18(25-13(2)26-20)15-6-7-17-19(9-15)29-11-23-17/h3-12,28H,1-2H3,(H2,22,27)(H,24,25,26)
InChIKeyZOUVGETWIHTFRP-UHFFFAOYSA-N
XLogP4.33
TPSA109.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
CID 70979611
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
CID 127035359
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127036126
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
CID 70978788
1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
CID 146486578
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70979535
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123977281
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127035516
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
CID 70977962
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977623
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123963190

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide (CID 127024718) is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide is Cc1nc(NC(C)c2cccc(/C(N)=N/O)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is ZOUVGETWIHTFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-12(14-4-3-5-16(8-14)21(22)27-28)24-20-10-18(25-13(2)26-20)15-6-7-17-19(9-15)29-11-23-17/h3-12,28H,1-2H3,(H2,22,27)(H,24,25,26).
What are the key properties of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide?
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 404.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 127024718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).