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

C22H32IN5O3 — CID 24884544

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide
SMILESCCCN(CCC)CC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C22H32IN5O3/c1-6-8-28(9-7-2)13-20(29)26-22-25-12-19(21(24)27-22)31-17-11-16(23)18(30-5)10-15(17)14(3)4/h10-12,14H,6-9,13H2,1-5H3,(H3,24,25,26,27,29)
InChIKeyCNRZBQWPNAOKBA-UHFFFAOYSA-N
MW541.43 g/mol
LogP4.65
Rot. Bonds11

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

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide (PubChem CID 24884544) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide
PubChem CID24884544
Molecular FormulaC22H32IN5O3
Molecular Weight541.43 g/mol
Exact Mass541.15
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide
SMILESCCCN(CCC)CC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C22H32IN5O3/c1-6-8-28(9-7-2)13-20(29)26-22-25-12-19(21(24)27-22)31-17-11-16(23)18(30-5)10-15(17)14(3)4/h10-12,14H,6-9,13H2,1-5H3,(H3,24,25,26,27,29)
InChIKeyCNRZBQWPNAOKBA-UHFFFAOYSA-N
XLogP4.65
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.65
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-(dipropylamino)acetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide (CID 24884544) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide is CCCN(CCC)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-(dipropylamino)acetamide?
The InChIKey is CNRZBQWPNAOKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32IN5O3/c1-6-8-28(9-7-2)13-20(29)26-22-25-12-19(21(24)27-22)31-17-11-16(23)18(30-5)10-15(17)14(3)4/h10-12,14H,6-9,13H2,1-5H3,(H3,24,25,26,27,29).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(dipropylamino)acetamide has a molecular weight of 541.43 g/mol, XLogP of 4.65, 11 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-(dipropylamino)acetamide is sourced from PubChem (CID 24884544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).