1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea

C7H7IN4O4S — CID 87974603

IUPAC1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea
SMILESCCOc1cc(I)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C7H7IN4O4S/c1-2-16-5-3-4(8)9-6(10-5)11-7(13)12-17(14)15/h3H,2H2,1H3,(H,9,10,11,13)
InChIKeyJNPFZTQDRJUOOO-UHFFFAOYSA-N
MW370.13 g/mol
LogP1.07
Rot. Bonds3

About 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea

1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea (PubChem CID 87974603) has the molecular formula C7H7IN4O4S and a molecular weight of 370.13 g/mol. Its IUPAC name is 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea.

Molecular Properties

Compound Name1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea
PubChem CID87974603
Molecular FormulaC7H7IN4O4S
Molecular Weight370.13 g/mol
Exact Mass369.92
IUPAC Name1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea
SMILESCCOc1cc(I)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C7H7IN4O4S/c1-2-16-5-3-4(8)9-6(10-5)11-7(13)12-17(14)15/h3H,2H2,1H3,(H,9,10,11,13)
InChIKeyJNPFZTQDRJUOOO-UHFFFAOYSA-N
XLogP1.07
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 51.07
H-Bond Donors ≤ 51
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-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea?
The IUPAC name of 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea (CID 87974603) is 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea.
What is the SMILES notation for 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea?
The canonical SMILES for 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea is CCOc1cc(I)nc(NC(=O)N=S(=O)=O)n1.
What is the InChIKey of 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea?
The InChIKey is JNPFZTQDRJUOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN4O4S/c1-2-16-5-3-4(8)9-6(10-5)11-7(13)12-17(14)15/h3H,2H2,1H3,(H,9,10,11,13).
What are the key properties of 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea?
1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea has a molecular weight of 370.13 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea is sourced from PubChem (CID 87974603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).