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

C19H26IN5O3 — CID 25002651

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C19H26IN5O3/c1-5-6-22-10-17(26)24-19-23-9-16(18(21)25-19)28-14-8-13(20)15(27-4)7-12(14)11(2)3/h7-9,11,22H,5-6,10H2,1-4H3,(H3,21,23,24,25,26)
InChIKeyZHOGPERFCSIIGP-UHFFFAOYSA-N
MW499.35 g/mol
LogP3.53
Rot. Bonds9

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

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide (PubChem CID 25002651) has the molecular formula C19H26IN5O3 and a molecular weight of 499.35 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide
PubChem CID25002651
Molecular FormulaC19H26IN5O3
Molecular Weight499.35 g/mol
Exact Mass499.11
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C19H26IN5O3/c1-5-6-22-10-17(26)24-19-23-9-16(18(21)25-19)28-14-8-13(20)15(27-4)7-12(14)11(2)3/h7-9,11,22H,5-6,10H2,1-4H3,(H3,21,23,24,25,26)
InChIKeyZHOGPERFCSIIGP-UHFFFAOYSA-N
XLogP3.53
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(propylamino)acetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide (CID 25002651) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide is CCCNCC(=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-(propylamino)acetamide?
The InChIKey is ZHOGPERFCSIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26IN5O3/c1-5-6-22-10-17(26)24-19-23-9-16(18(21)25-19)28-14-8-13(20)15(27-4)7-12(14)11(2)3/h7-9,11,22H,5-6,10H2,1-4H3,(H3,21,23,24,25,26).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(propylamino)acetamide has a molecular weight of 499.35 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 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-(propylamino)acetamide is sourced from PubChem (CID 25002651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).