4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine

C15H15N5O3S — CID 22534352

IUPAC4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(Nc3ncnc(OC(C)C)c3[N+](=O)[O-])nc12
InChIInChI=1S/C15H15N5O3S/c1-8(2)23-14-12(20(21)22)13(16-7-17-14)19-15-18-11-9(3)5-4-6-10(11)24-15/h4-8H,1-3H3,(H,16,17,18,19)
InChIKeyGPDAGEWEVBMSLT-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.83
Rot. Bonds5

About 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine

4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 22534352) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
PubChem CID22534352
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(Nc3ncnc(OC(C)C)c3[N+](=O)[O-])nc12
InChIInChI=1S/C15H15N5O3S/c1-8(2)23-14-12(20(21)22)13(16-7-17-14)19-15-18-11-9(3)5-4-6-10(11)24-15/h4-8H,1-3H3,(H,16,17,18,19)
InChIKeyGPDAGEWEVBMSLT-UHFFFAOYSA-N
XLogP3.83
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 22534405
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 22534365
6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22526524
6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23485730
6-N-(3,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23484884
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 22527544
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22534348
N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22532428
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22534334
4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526069
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22534361
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22534342

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine (CID 22534352) is 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine is Cc1cccc2sc(Nc3ncnc(OC(C)C)c3[N+](=O)[O-])nc12.
What is the InChIKey of 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is GPDAGEWEVBMSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-8(2)23-14-12(20(21)22)13(16-7-17-14)19-15-18-11-9(3)5-4-6-10(11)24-15/h4-8H,1-3H3,(H,16,17,18,19).
What are the key properties of 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine?
4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 345.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 22534352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).