N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide

C22H32IN5O4 — CID 25002305

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide
SMILESCCN(CCCCO)CC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C22H32IN5O4/c1-5-28(8-6-7-9-29)13-20(30)26-22-25-12-19(21(24)27-22)32-17-11-16(23)18(31-4)10-15(17)14(2)3/h10-12,14,29H,5-9,13H2,1-4H3,(H3,24,25,26,27,30)
InChIKeyFPALMJUTIVAABD-UHFFFAOYSA-N
MW557.43 g/mol
LogP3.62
Rot. Bonds12

About N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide (PubChem CID 25002305) has the molecular formula C22H32IN5O4 and a molecular weight of 557.43 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide
PubChem CID25002305
Molecular FormulaC22H32IN5O4
Molecular Weight557.43 g/mol
Exact Mass557.15
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide
SMILESCCN(CCCCO)CC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C22H32IN5O4/c1-5-28(8-6-7-9-29)13-20(30)26-22-25-12-19(21(24)27-22)32-17-11-16(23)18(31-4)10-15(17)14(2)3/h10-12,14,29H,5-9,13H2,1-4H3,(H3,24,25,26,27,30)
InChIKeyFPALMJUTIVAABD-UHFFFAOYSA-N
XLogP3.62
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide (CID 25002305) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide is CCN(CCCCO)CC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1.
What is the InChIKey of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide?
The InChIKey is FPALMJUTIVAABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32IN5O4/c1-5-28(8-6-7-9-29)13-20(30)26-22-25-12-19(21(24)27-22)32-17-11-16(23)18(31-4)10-15(17)14(2)3/h10-12,14,29H,5-9,13H2,1-4H3,(H3,24,25,26,27,30).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide has a molecular weight of 557.43 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[ethyl(4-hydroxybutyl)amino]acetamide is sourced from PubChem (CID 25002305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).