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

C17H21IN4O4 — CID 58826050

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C17H21IN4O4/c1-9(2)10-5-13(25-4)11(18)6-12(10)26-14-7-20-17(22-16(14)19)21-15(23)8-24-3/h5-7,9H,8H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyDQEPUQDLFXMACY-UHFFFAOYSA-N
MW472.28 g/mol
LogP3.17
Rot. Bonds7

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

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide (PubChem CID 58826050) has the molecular formula C17H21IN4O4 and a molecular weight of 472.28 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide
PubChem CID58826050
Molecular FormulaC17H21IN4O4
Molecular Weight472.28 g/mol
Exact Mass472.06
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C17H21IN4O4/c1-9(2)10-5-13(25-4)11(18)6-12(10)26-14-7-20-17(22-16(14)19)21-15(23)8-24-3/h5-7,9H,8H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyDQEPUQDLFXMACY-UHFFFAOYSA-N
XLogP3.17
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxyacetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide (CID 58826050) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide is COCC(=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-methoxyacetamide?
The InChIKey is DQEPUQDLFXMACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN4O4/c1-9(2)10-5-13(25-4)11(18)6-12(10)26-14-7-20-17(22-16(14)19)21-15(23)8-24-3/h5-7,9H,8H2,1-4H3,(H3,19,20,21,22,23).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide has a molecular weight of 472.28 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyacetamide is sourced from PubChem (CID 58826050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).