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

C22H31IN4O3 — CID 68787117

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

N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine (PubChem CID 68787117) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
• PubChem CID: 68787117
• Molecular Formula: C22H31IN4O3
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
• SMILES: CCOc1cc(CN2CCC(Nc3ncc(CC)cn3)CC2)cc(OCOC)c1I
• InChI: InChI=1S/C22H31IN4O3/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/h10-13,18H,4-9,14-15H2,1-3H3,(H,24,25,26)
• InChIKey: GATBNMQGJCIBFV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 68.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

The IUPAC name of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine (CID 68787117) is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-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?

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

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

The InChIKey is GATBNMQGJCIBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31IN4O3/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/h10-13,18H,4-9,14-15H2,1-3H3,(H,24,25,26).

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

N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine has a molecular weight of 526.42 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 68787117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).