1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C11H15IN4O — CID 66320868

IUPAC1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncncc2I)CC1
InChIInChI=1S/C11H15IN4O/c1-9(17)15-3-2-4-16(6-5-15)11-10(12)7-13-8-14-11/h7-8H,2-6H2,1H3
InChIKeyWBWWJFNYDAYKQI-UHFFFAOYSA-N
MW346.17 g/mol
LogP1.14
Rot. Bonds1

About 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 66320868) has the molecular formula C11H15IN4O and a molecular weight of 346.17 g/mol. Its IUPAC name is 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID66320868
Molecular FormulaC11H15IN4O
Molecular Weight346.17 g/mol
Exact Mass346.03
IUPAC Name1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncncc2I)CC1
InChIInChI=1S/C11H15IN4O/c1-9(17)15-3-2-4-16(6-5-15)11-10(12)7-13-8-14-11/h7-8H,2-6H2,1H3
InChIKeyWBWWJFNYDAYKQI-UHFFFAOYSA-N
XLogP1.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 66320868) is 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ncncc2I)CC1.
What is the InChIKey of 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is WBWWJFNYDAYKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O/c1-9(17)15-3-2-4-16(6-5-15)11-10(12)7-13-8-14-11/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 346.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 66320868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).