N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide

C21H30IN5O3 — CID 25002304

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide
SMILESCCC(CC)NCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C21H30IN5O3/c1-6-13(7-2)24-11-19(28)26-21-25-10-18(20(23)27-21)30-16-9-15(22)17(29-5)8-14(16)12(3)4/h8-10,12-13,24H,6-7,11H2,1-5H3,(H3,23,25,26,27,28)
InChIKeyUUBMKXSMGNTTLX-UHFFFAOYSA-N
MW527.41 g/mol
LogP4.30
Rot. Bonds10

About N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide (PubChem CID 25002304) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide
PubChem CID25002304
Molecular FormulaC21H30IN5O3
Molecular Weight527.41 g/mol
Exact Mass527.14
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide
SMILESCCC(CC)NCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C21H30IN5O3/c1-6-13(7-2)24-11-19(28)26-21-25-10-18(20(23)27-21)30-16-9-15(22)17(29-5)8-14(16)12(3)4/h8-10,12-13,24H,6-7,11H2,1-5H3,(H3,23,25,26,27,28)
InChIKeyUUBMKXSMGNTTLX-UHFFFAOYSA-N
XLogP4.30
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.30
H-Bond Donors ≤ 53
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-(pentan-3-ylamino)acetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide (CID 25002304) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide is CCC(CC)NCC(=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-(pentan-3-ylamino)acetamide?
The InChIKey is UUBMKXSMGNTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30IN5O3/c1-6-13(7-2)24-11-19(28)26-21-25-10-18(20(23)27-21)30-16-9-15(22)17(29-5)8-14(16)12(3)4/h8-10,12-13,24H,6-7,11H2,1-5H3,(H3,23,25,26,27,28).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(pentan-3-ylamino)acetamide has a molecular weight of 527.41 g/mol, XLogP of 4.30, 10 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-(pentan-3-ylamino)acetamide is sourced from PubChem (CID 25002304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).