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

C16H18IN3O — CID 66302835

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(C2Cc3ccccc32)nc(COC)c1I
InChIInChI=1S/C16H18IN3O/c1-3-18-16-14(17)13(9-21-2)19-15(20-16)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyWSFOMOSGZRWJJG-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.35
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66302835) has the molecular formula C16H18IN3O and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66302835
Molecular FormulaC16H18IN3O
Molecular Weight395.24 g/mol
Exact Mass395.05
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(C2Cc3ccccc32)nc(COC)c1I
InChIInChI=1S/C16H18IN3O/c1-3-18-16-14(17)13(9-21-2)19-15(20-16)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyWSFOMOSGZRWJJG-UHFFFAOYSA-N
XLogP3.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 66302835) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is CCNc1nc(C2Cc3ccccc32)nc(COC)c1I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is WSFOMOSGZRWJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O/c1-3-18-16-14(17)13(9-21-2)19-15(20-16)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 395.24 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66302835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).