N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine

C9H13N5O2S — CID 114044107

IUPACN-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
SMILESCNc1ncc([N+](=O)[O-])c(N2CCSCC2)n1
InChIInChI=1S/C9H13N5O2S/c1-10-9-11-6-7(14(15)16)8(12-9)13-2-4-17-5-3-13/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyABAWXILOWWHIAW-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.98
Rot. Bonds3

About N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine

N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine (PubChem CID 114044107) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
PubChem CID114044107
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC NameN-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
SMILESCNc1ncc([N+](=O)[O-])c(N2CCSCC2)n1
InChIInChI=1S/C9H13N5O2S/c1-10-9-11-6-7(14(15)16)8(12-9)13-2-4-17-5-3-13/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyABAWXILOWWHIAW-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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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine (CID 114044107) is N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine is CNc1ncc([N+](=O)[O-])c(N2CCSCC2)n1.
What is the InChIKey of N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine?
The InChIKey is ABAWXILOWWHIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-10-9-11-6-7(14(15)16)8(12-9)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-4-thiomorpholin-4-ylpyrimidin-2-amine?
N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-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-4-thiomorpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 114044107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).