2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine

C15H26N4O3 — CID 21445078

IUPAC2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine
SMILESCCCCc1nc(NC(CC)CC)c([N+](=O)[O-])c(OCC)n1
InChIInChI=1S/C15H26N4O3/c1-5-9-10-12-17-14(16-11(6-2)7-3)13(19(20)21)15(18-12)22-8-4/h11H,5-10H2,1-4H3,(H,16,17,18)
InChIKeyUTEBQRZTQJELFL-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.73
Rot. Bonds10

About 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine

2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine (PubChem CID 21445078) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine
PubChem CID21445078
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine
SMILESCCCCc1nc(NC(CC)CC)c([N+](=O)[O-])c(OCC)n1
InChIInChI=1S/C15H26N4O3/c1-5-9-10-12-17-14(16-11(6-2)7-3)13(19(20)21)15(18-12)22-8-4/h11H,5-10H2,1-4H3,(H,16,17,18)
InChIKeyUTEBQRZTQJELFL-UHFFFAOYSA-N
XLogP3.73
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.73
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 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine?
The IUPAC name of 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine (CID 21445078) is 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine is CCCCc1nc(NC(CC)CC)c([N+](=O)[O-])c(OCC)n1.
What is the InChIKey of 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine?
The InChIKey is UTEBQRZTQJELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-5-9-10-12-17-14(16-11(6-2)7-3)13(19(20)21)15(18-12)22-8-4/h11H,5-10H2,1-4H3,(H,16,17,18).
What are the key properties of 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine?
2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine has a molecular weight of 310.40 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine is sourced from PubChem (CID 21445078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).