N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C28H27FIN5O3 — CID 18773473

About N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 18773473) has the molecular formula C28H27FIN5O3 and a molecular weight of 627.46 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 18773473
• Molecular Formula: C28H27FIN5O3
• Molecular Weight: 627.46 g/mol
• Exact Mass: 627.11
• IUPAC Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H27FIN5O3/c1-2-37-25-15-19(16-32-34-28-31-17-23(29)27(33-28)35-10-12-36-13-11-35)14-24(30)26(25)38-18-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,14-17H,2,10-13,18H2,1H3,(H,31,33,34)/b32-16-
• InChIKey: SGXFQJAYDITWCN-ZMGVVAQMSA-N
• XLogP: 5.63
• TPSA: 81.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.46
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 18773473) is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is SGXFQJAYDITWCN-ZMGVVAQMSA-N. The full InChI is InChI=1S/C28H27FIN5O3/c1-2-37-25-15-19(16-32-34-28-31-17-23(29)27(33-28)35-10-12-36-13-11-35)14-24(30)26(25)38-18-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,14-17H,2,10-13,18H2,1H3,(H,31,33,34)/b32-16-.

What are the key properties of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 627.46 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 18773473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).