4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one

C9H14IN3O2 — CID 136958103

IUPAC4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CCCO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-2-13(4-3-5-14)8-7(10)9(15)12-6-11-8/h6,14H,2-5H2,1H3,(H,11,12,15)
InChIKeyZEXXRDAUAMRDHC-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.58
Rot. Bonds5

About 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136958103) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136958103
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CCCO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-2-13(4-3-5-14)8-7(10)9(15)12-6-11-8/h6,14H,2-5H2,1H3,(H,11,12,15)
InChIKeyZEXXRDAUAMRDHC-UHFFFAOYSA-N
XLogP0.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-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 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136958103) is 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is CCN(CCCO)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZEXXRDAUAMRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-2-13(4-3-5-14)8-7(10)9(15)12-6-11-8/h6,14H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136958103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).