1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one

C9H11IN4O — CID 104843537

IUPAC1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ncc(I)cn2)CCN1
InChIInChI=1S/C9H11IN4O/c10-7-5-12-9(13-6-7)14-3-1-8(15)11-2-4-14/h5-6H,1-4H2,(H,11,15)
InChIKeyQTCYVGODPIRSIS-UHFFFAOYSA-N
MW318.12 g/mol
LogP0.41
Rot. Bonds1

About 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one

1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one (PubChem CID 104843537) has the molecular formula C9H11IN4O and a molecular weight of 318.12 g/mol. Its IUPAC name is 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one
PubChem CID104843537
Molecular FormulaC9H11IN4O
Molecular Weight318.12 g/mol
Exact Mass318.00
IUPAC Name1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ncc(I)cn2)CCN1
InChIInChI=1S/C9H11IN4O/c10-7-5-12-9(13-6-7)14-3-1-8(15)11-2-4-14/h5-6H,1-4H2,(H,11,15)
InChIKeyQTCYVGODPIRSIS-UHFFFAOYSA-N
XLogP0.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 50.41
H-Bond Donors ≤ 51
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-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one (CID 104843537) is 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one is O=C1CCN(c2ncc(I)cn2)CCN1.
What is the InChIKey of 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one?
The InChIKey is QTCYVGODPIRSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O/c10-7-5-12-9(13-6-7)14-3-1-8(15)11-2-4-14/h5-6H,1-4H2,(H,11,15).
What are the key properties of 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one?
1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one has a molecular weight of 318.12 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 104843537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).