5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one

C12H11IN4O2 — CID 5048069

IUPAC5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one
SMILESNc1c(N)n(CC(=O)c2ccc(I)cc2)cnc1=O
InChIInChI=1S/C12H11IN4O2/c13-8-3-1-7(2-4-8)9(18)5-17-6-16-12(19)10(14)11(17)15/h1-4,6H,5,14-15H2
InChIKeyNAWDNXYKRSIYQC-UHFFFAOYSA-N
MW370.15 g/mol
LogP0.90
Rot. Bonds3

About 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one

5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 5048069) has the molecular formula C12H11IN4O2 and a molecular weight of 370.15 g/mol. Its IUPAC name is 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one
PubChem CID5048069
Molecular FormulaC12H11IN4O2
Molecular Weight370.15 g/mol
Exact Mass369.99
IUPAC Name5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one
SMILESNc1c(N)n(CC(=O)c2ccc(I)cc2)cnc1=O
InChIInChI=1S/C12H11IN4O2/c13-8-3-1-7(2-4-8)9(18)5-17-6-16-12(19)10(14)11(17)15/h1-4,6H,5,14-15H2
InChIKeyNAWDNXYKRSIYQC-UHFFFAOYSA-N
XLogP0.90
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-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 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one (CID 5048069) is 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one is Nc1c(N)n(CC(=O)c2ccc(I)cc2)cnc1=O.
What is the InChIKey of 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is NAWDNXYKRSIYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O2/c13-8-3-1-7(2-4-8)9(18)5-17-6-16-12(19)10(14)11(17)15/h1-4,6H,5,14-15H2.
What are the key properties of 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one?
5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 370.15 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-1-[2-(4-iodophenyl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 5048069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).