2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine

C17H20IN3 — CID 66300871

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2Cc3ccccc32)nc(CC)c1I
InChIInChI=1S/C17H20IN3/c1-3-9-19-17-15(18)14(4-2)20-16(21-17)13-10-11-7-5-6-8-12(11)13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20,21)
InChIKeyKNGGDJAJKIROBW-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.15
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine (PubChem CID 66300871) has the molecular formula C17H20IN3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
PubChem CID66300871
Molecular FormulaC17H20IN3
Molecular Weight393.27 g/mol
Exact Mass393.07
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2Cc3ccccc32)nc(CC)c1I
InChIInChI=1S/C17H20IN3/c1-3-9-19-17-15(18)14(4-2)20-16(21-17)13-10-11-7-5-6-8-12(11)13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20,21)
InChIKeyKNGGDJAJKIROBW-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine (CID 66300871) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine is CCCNc1nc(C2Cc3ccccc32)nc(CC)c1I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine?
The InChIKey is KNGGDJAJKIROBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3/c1-3-9-19-17-15(18)14(4-2)20-16(21-17)13-10-11-7-5-6-8-12(11)13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine has a molecular weight of 393.27 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66300871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).