N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine

C9H13N5O2S — CID 112730962

IUPACN-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
SMILESCNc1ncnc(N2CCSCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2S/c1-10-8-7(14(15)16)9(12-6-11-8)13-2-4-17-5-3-13/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyHWMBOPLMLCGLFK-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.98
Rot. Bonds3

About N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine

N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine (PubChem CID 112730962) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
PubChem CID112730962
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC NameN-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
SMILESCNc1ncnc(N2CCSCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2S/c1-10-8-7(14(15)16)9(12-6-11-8)13-2-4-17-5-3-13/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyHWMBOPLMLCGLFK-UHFFFAOYSA-N
XLogP0.98
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.98
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

1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
6-(4-methoxypiperidin-1-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 112726566
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 38739450
4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one
CID 112725374
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
N,5-dimethyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
CID 80795778
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
N-tert-butyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23478680

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine (CID 112730962) is N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine is CNc1ncnc(N2CCSCC2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine?
The InChIKey is HWMBOPLMLCGLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-10-8-7(14(15)16)9(12-6-11-8)13-2-4-17-5-3-13/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine?
N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine has a molecular weight of 255.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 112730962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).