5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine

C9H15N5O2 — CID 47277206

IUPAC5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
SMILESCCC(CC)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C9H15N5O2/c1-3-6(4-2)12-9-11-5-7(14(15)16)8(10)13-9/h5-6H,3-4H2,1-2H3,(H3,10,11,12,13)
InChIKeyQBQOXOHOHHPPNK-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.57
Rot. Bonds5

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

5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine (PubChem CID 47277206) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
PubChem CID47277206
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
SMILESCCC(CC)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C9H15N5O2/c1-3-6(4-2)12-9-11-5-7(14(15)16)8(10)13-9/h5-6H,3-4H2,1-2H3,(H3,10,11,12,13)
InChIKeyQBQOXOHOHHPPNK-UHFFFAOYSA-N
XLogP1.57
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
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 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine (CID 47277206) is 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine is CCC(CC)Nc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine?
The InChIKey is QBQOXOHOHHPPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-3-6(4-2)12-9-11-5-7(14(15)16)8(10)13-9/h5-6H,3-4H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine?
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine has a molecular weight of 225.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 47277206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).