1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione

C24H25IN2O5 — CID 19007161

IUPAC1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(OCc3ccccc3)C(COCc3ccccc3)C2O)cc1I
InChIInChI=1S/C24H25IN2O5/c25-19-12-27(24(30)26-23(19)29)20-11-21(32-14-17-9-5-2-6-10-17)18(22(20)28)15-31-13-16-7-3-1-4-8-16/h1-10,12,18,20-22,28H,11,13-15H2,(H,26,29,30)
InChIKeyLVOCGWLPVDLBCG-UHFFFAOYSA-N
MW548.38 g/mol
LogP2.87
Rot. Bonds8

About 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione

1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione (PubChem CID 19007161) has the molecular formula C24H25IN2O5 and a molecular weight of 548.38 g/mol. Its IUPAC name is 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
PubChem CID19007161
Molecular FormulaC24H25IN2O5
Molecular Weight548.38 g/mol
Exact Mass548.08
IUPAC Name1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(OCc3ccccc3)C(COCc3ccccc3)C2O)cc1I
InChIInChI=1S/C24H25IN2O5/c25-19-12-27(24(30)26-23(19)29)20-11-21(32-14-17-9-5-2-6-10-17)18(22(20)28)15-31-13-16-7-3-1-4-8-16/h1-10,12,18,20-22,28H,11,13-15H2,(H,26,29,30)
InChIKeyLVOCGWLPVDLBCG-UHFFFAOYSA-N
XLogP2.87
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione (CID 19007161) is 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC(OCc3ccccc3)C(COCc3ccccc3)C2O)cc1I.
What is the InChIKey of 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione?
The InChIKey is LVOCGWLPVDLBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O5/c25-19-12-27(24(30)26-23(19)29)20-11-21(32-14-17-9-5-2-6-10-17)18(22(20)28)15-31-13-16-7-3-1-4-8-16/h1-10,12,18,20-22,28H,11,13-15H2,(H,26,29,30).
What are the key properties of 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione?
1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione has a molecular weight of 548.38 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 19007161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).