6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine

C12H21N5O2S — CID 21400900

IUPAC6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
SMILESCCNc1nc(SC)nc(NC(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2S/c1-5-8(6-2)14-11-9(17(18)19)10(13-7-3)15-12(16-11)20-4/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyZBSJXALMXOIOJJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.14
Rot. Bonds8

About 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine

6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine (PubChem CID 21400900) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
PubChem CID21400900
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
SMILESCCNc1nc(SC)nc(NC(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2S/c1-5-8(6-2)14-11-9(17(18)19)10(13-7-3)15-12(16-11)20-4/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyZBSJXALMXOIOJJ-UHFFFAOYSA-N
XLogP3.14
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
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 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine (CID 21400900) is 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine is CCNc1nc(SC)nc(NC(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
The InChIKey is ZBSJXALMXOIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-5-8(6-2)14-11-9(17(18)19)10(13-7-3)15-12(16-11)20-4/h8H,5-7H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine has a molecular weight of 299.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 21400900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).