2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine

C15H24N4O3 — CID 82458455

IUPAC2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
SMILESCCCOc1nc(C2CCCCC2)nc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-3-10-22-15-12(19(20)21)14(16-4-2)17-13(18-15)11-8-6-5-7-9-11/h11H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyJYJTZIUTXXPFPF-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.65
Rot. Bonds7

About 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine

2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine (PubChem CID 82458455) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
PubChem CID82458455
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
SMILESCCCOc1nc(C2CCCCC2)nc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-3-10-22-15-12(19(20)21)14(16-4-2)17-13(18-15)11-8-6-5-7-9-11/h11H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyJYJTZIUTXXPFPF-UHFFFAOYSA-N
XLogP3.65
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.65
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-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
The IUPAC name of 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine (CID 82458455) is 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine.
What is the SMILES notation for 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
The canonical SMILES for 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine is CCCOc1nc(C2CCCCC2)nc(NCC)c1[N+](=O)[O-].
What is the InChIKey of 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
The InChIKey is JYJTZIUTXXPFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-10-22-15-12(19(20)21)14(16-4-2)17-13(18-15)11-8-6-5-7-9-11/h11H,3-10H2,1-2H3,(H,16,17,18).
What are the key properties of 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine?
2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine has a molecular weight of 308.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 82458455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).