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

C18H24IN5O3 — CID 44573288

IUPACN-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCNC(C)=O)nc2N)cc1I
InChIInChI=1S/C18H24IN5O3/c1-10(2)12-7-15(26-4)13(19)8-14(12)27-16-9-23-18(24-17(16)20)22-6-5-21-11(3)25/h7-10H,5-6H2,1-4H3,(H,21,25)(H3,20,22,23,24)
InChIKeyGGWJLMLTKXSELO-UHFFFAOYSA-N
MW485.33 g/mol
LogP3.14
Rot. Bonds8

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

N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide (PubChem CID 44573288) has the molecular formula C18H24IN5O3 and a molecular weight of 485.33 g/mol. Its IUPAC name is N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide
PubChem CID44573288
Molecular FormulaC18H24IN5O3
Molecular Weight485.33 g/mol
Exact Mass485.09
IUPAC NameN-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCNC(C)=O)nc2N)cc1I
InChIInChI=1S/C18H24IN5O3/c1-10(2)12-7-15(26-4)13(19)8-14(12)27-16-9-23-18(24-17(16)20)22-6-5-21-11(3)25/h7-10H,5-6H2,1-4H3,(H,21,25)(H3,20,22,23,24)
InChIKeyGGWJLMLTKXSELO-UHFFFAOYSA-N
XLogP3.14
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.14
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-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide (CID 44573288) is N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide is COc1cc(C(C)C)c(Oc2cnc(NCCNC(C)=O)nc2N)cc1I.
What is the InChIKey of N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide?
The InChIKey is GGWJLMLTKXSELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24IN5O3/c1-10(2)12-7-15(26-4)13(19)8-14(12)27-16-9-23-18(24-17(16)20)22-6-5-21-11(3)25/h7-10H,5-6H2,1-4H3,(H,21,25)(H3,20,22,23,24).
What are the key properties of N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide?
N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide has a molecular weight of 485.33 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 44573288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).