N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine

C8H12N4O2S — CID 2822062

IUPACN-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine
SMILESCNc1ncnc(SC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O2S/c1-5(2)15-8-6(12(13)14)7(9-3)10-4-11-8/h4-5H,1-3H3,(H,9,10,11)
InChIKeyNDAZOMZXHDJYMW-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.93
Rot. Bonds4

About N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine

N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine (PubChem CID 2822062) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine
PubChem CID2822062
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC NameN-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine
SMILESCNc1ncnc(SC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O2S/c1-5(2)15-8-6(12(13)14)7(9-3)10-4-11-8/h4-5H,1-3H3,(H,9,10,11)
InChIKeyNDAZOMZXHDJYMW-UHFFFAOYSA-N
XLogP1.93
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-propan-2-ylsulfanylpyrimidin-4-amine?
The IUPAC name of N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine (CID 2822062) is N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine is CNc1ncnc(SC(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine?
The InChIKey is NDAZOMZXHDJYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-5(2)15-8-6(12(13)14)7(9-3)10-4-11-8/h4-5H,1-3H3,(H,9,10,11).
What are the key properties of N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine?
N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine has a molecular weight of 228.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-6-propan-2-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 2822062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).