5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol

C13H14IN3O3 — CID 66297778

IUPAC5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol
SMILESCOCc1nc(-c2ccc(OC)c(O)c2)nc(N)c1I
InChIInChI=1S/C13H14IN3O3/c1-19-6-8-11(14)12(15)17-13(16-8)7-3-4-10(20-2)9(18)5-7/h3-5,18H,6H2,1-2H3,(H2,15,16,17)
InChIKeyIEIDCKODKXRURE-UHFFFAOYSA-N
MW387.18 g/mol
LogP2.19
Rot. Bonds4

About 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol

5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol (PubChem CID 66297778) has the molecular formula C13H14IN3O3 and a molecular weight of 387.18 g/mol. Its IUPAC name is 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol
PubChem CID66297778
Molecular FormulaC13H14IN3O3
Molecular Weight387.18 g/mol
Exact Mass387.01
IUPAC Name5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol
SMILESCOCc1nc(-c2ccc(OC)c(O)c2)nc(N)c1I
InChIInChI=1S/C13H14IN3O3/c1-19-6-8-11(14)12(15)17-13(16-8)7-3-4-10(20-2)9(18)5-7/h3-5,18H,6H2,1-2H3,(H2,15,16,17)
InChIKeyIEIDCKODKXRURE-UHFFFAOYSA-N
XLogP2.19
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 52.19
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 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol?
The IUPAC name of 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol (CID 66297778) is 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol is COCc1nc(-c2ccc(OC)c(O)c2)nc(N)c1I.
What is the InChIKey of 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol?
The InChIKey is IEIDCKODKXRURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O3/c1-19-6-8-11(14)12(15)17-13(16-8)7-3-4-10(20-2)9(18)5-7/h3-5,18H,6H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol?
5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol has a molecular weight of 387.18 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 66297778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).