N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine

C33H49IN8O3 — CID 68966100

About N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine

N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine (PubChem CID 68966100) has the molecular formula C33H49IN8O3 and a molecular weight of 732.71 g/mol. Its IUPAC name is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine
• PubChem CID: 68966100
• Molecular Formula: C33H49IN8O3
• Molecular Weight: 732.71 g/mol
• Exact Mass: 732.30
• IUPAC Name: N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine
• SMILES: CCOc1cc(CN2CCC(Nc3ncc(CC)cn3)CC2)cc(OCOC)c1I.CCc1cnc(NC2CCNCC2)nc1
• InChI: InChI=1S/C22H31IN4O3.C11H18N4/c1-4-16-12-24-22(25-13-16)26-18-6-8-27(9-7-18)14-17-10-19(29-5-2)21(23)20(11-17)30-15-28-3;1-2-9-7-13-11(14-8-9)15-10-3-5-12-6-4-10/h10-13,18H,4-9,14-15H2,1-3H3,(H,24,25,26);7-8,10,12H,2-6H2,1H3,(H,13,14,15)
• InChIKey: OPKYSUKWWOLCJF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 118.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine (CID 68966100) is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3ncc(CC)cn3)CC2)cc(OCOC)c1I.CCc1cnc(NC2CCNCC2)nc1.

What is the InChIKey of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine?

The InChIKey is OPKYSUKWWOLCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31IN4O3.C11H18N4/c1-4-16-12-24-22(25-13-16)26-18-6-8-27(9-7-18)14-17-10-19(29-5-2)21(23)20(11-17)30-15-28-3;1-2-9-7-13-11(14-8-9)15-10-3-5-12-6-4-10/h10-13,18H,4-9,14-15H2,1-3H3,(H,24,25,26);7-8,10,12H,2-6H2,1H3,(H,13,14,15).

What are the key properties of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine?

N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine has a molecular weight of 732.71 g/mol, XLogP of 5.30, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 68966100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).