N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine

C15H11N7O2S — CID 22534507

IUPACN-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(Nc3ncnc(-n4ccnc4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C15H11N7O2S/c1-9-2-3-10-11(6-9)25-15(19-10)20-13-12(22(23)24)14(18-7-17-13)21-5-4-16-8-21/h2-8H,1H3,(H,17,18,19,20)
InChIKeyLZSVIRODYQYETL-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.23
Rot. Bonds4

About N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine

N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine (PubChem CID 22534507) has the molecular formula C15H11N7O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine
PubChem CID22534507
Molecular FormulaC15H11N7O2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC NameN-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(Nc3ncnc(-n4ccnc4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C15H11N7O2S/c1-9-2-3-10-11(6-9)25-15(19-10)20-13-12(22(23)24)14(18-7-17-13)21-5-4-16-8-21/h2-8H,1H3,(H,17,18,19,20)
InChIKeyLZSVIRODYQYETL-UHFFFAOYSA-N
XLogP3.23
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-imidazol-1-yl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150162
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22530538
6-imidazol-1-yl-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150870
4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526070
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484
N-ethyl-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23487256
2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534423
6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 23490699
N-(2,5-difluorophenyl)-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 22538661

Frequently Asked Questions

What is the IUPAC name of N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine (CID 22534507) is N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine is Cc1ccc2nc(Nc3ncnc(-n4ccnc4)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine?
The InChIKey is LZSVIRODYQYETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O2S/c1-9-2-3-10-11(6-9)25-15(19-10)20-13-12(22(23)24)14(18-7-17-13)21-5-4-16-8-21/h2-8H,1H3,(H,17,18,19,20).
What are the key properties of N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine?
N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 353.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)-6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 22534507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).