3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one

C11H15IN4O2 — CID 66309510

IUPAC3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one
SMILESO=C(Cn1cncc(I)c1=O)N1CCCNCC1
InChIInChI=1S/C11H15IN4O2/c12-9-6-14-8-16(11(9)18)7-10(17)15-4-1-2-13-3-5-15/h6,8,13H,1-5,7H2
InChIKeyDCTXJQDODGQRQO-UHFFFAOYSA-N
MW362.17 g/mol
LogP-0.33
Rot. Bonds2

About 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one

3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one (PubChem CID 66309510) has the molecular formula C11H15IN4O2 and a molecular weight of 362.17 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one
PubChem CID66309510
Molecular FormulaC11H15IN4O2
Molecular Weight362.17 g/mol
Exact Mass362.02
IUPAC Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one
SMILESO=C(Cn1cncc(I)c1=O)N1CCCNCC1
InChIInChI=1S/C11H15IN4O2/c12-9-6-14-8-16(11(9)18)7-10(17)15-4-1-2-13-3-5-15/h6,8,13H,1-5,7H2
InChIKeyDCTXJQDODGQRQO-UHFFFAOYSA-N
XLogP-0.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one (CID 66309510) is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one is O=C(Cn1cncc(I)c1=O)N1CCCNCC1.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one?
The InChIKey is DCTXJQDODGQRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O2/c12-9-6-14-8-16(11(9)18)7-10(17)15-4-1-2-13-3-5-15/h6,8,13H,1-5,7H2.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one?
3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one has a molecular weight of 362.17 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).