6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine

C15H26N4O3 — CID 82454885

IUPAC6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
SMILESCCCCCCNc1nc(CCC)nc(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O3/c1-4-7-8-9-11-16-14-13(19(20)21)15(22-6-3)18-12(17-14)10-5-2/h4-11H2,1-3H3,(H,16,17,18)
InChIKeyDZYBOVBHRUPZRB-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.73
Rot. Bonds11

About 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine

6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine (PubChem CID 82454885) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
PubChem CID82454885
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
SMILESCCCCCCNc1nc(CCC)nc(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O3/c1-4-7-8-9-11-16-14-13(19(20)21)15(22-6-3)18-12(17-14)10-5-2/h4-11H2,1-3H3,(H,16,17,18)
InChIKeyDZYBOVBHRUPZRB-UHFFFAOYSA-N
XLogP3.73
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056
2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 21445078
6-methoxy-2-methyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82454684
6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
4-N-hexyl-6-(2-methoxyethoxy)-2-propylpyrimidine-4,5-diamine
CID 82456152
6-ethoxy-4-N-(3-ethoxypropyl)-2-propylpyrimidine-4,5-diamine
CID 82456045
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
The IUPAC name of 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine (CID 82454885) is 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine is CCCCCCNc1nc(CCC)nc(OCC)c1[N+](=O)[O-].
What is the InChIKey of 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
The InChIKey is DZYBOVBHRUPZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-4-7-8-9-11-16-14-13(19(20)21)15(22-6-3)18-12(17-14)10-5-2/h4-11H2,1-3H3,(H,16,17,18).
What are the key properties of 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine has a molecular weight of 310.40 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine is sourced from PubChem (CID 82454885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).