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

C13H11N5O2S — CID 79825738

IUPAC6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Cc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2S/c1-14-13-12(18(19)20)9(15-7-16-13)6-11-17-8-4-2-3-5-10(8)21-11/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyVOFUEWNJLVCLMJ-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.63
Rot. Bonds4

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

6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 79825738) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID79825738
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Cc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2S/c1-14-13-12(18(19)20)9(15-7-16-13)6-11-17-8-4-2-3-5-10(8)21-11/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyVOFUEWNJLVCLMJ-UHFFFAOYSA-N
XLogP2.63
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane
CID 90998674
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
6-(1,3-benzothiazol-2-ylmethyl)-5-propylpyrimidin-4-amine
CID 79819323
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide
CID 18110543
N-ethyl-5-nitro-6-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
CID 79819985
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579
6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80811228
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine (CID 79825738) is 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Cc2nc3ccccc3s2)c1[N+](=O)[O-].
What is the InChIKey of 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is VOFUEWNJLVCLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-14-13-12(18(19)20)9(15-7-16-13)6-11-17-8-4-2-3-5-10(8)21-11/h2-5,7H,6H2,1H3,(H,14,15,16).
What are the key properties of 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine?
6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 301.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 79825738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).