4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one

C8H12IN3O3 — CID 136957567

IUPAC4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CCO)c1I
InChIInChI=1S/C8H12IN3O3/c9-6-7(10-5-11-8(6)15)12(1-3-13)2-4-14/h5,13-14H,1-4H2,(H,10,11,15)
InChIKeyBOBFTHNMUCLQIM-UHFFFAOYSA-N
MW325.11 g/mol
LogP-0.83
Rot. Bonds5

About 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957567) has the molecular formula C8H12IN3O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957567
Molecular FormulaC8H12IN3O3
Molecular Weight325.11 g/mol
Exact Mass324.99
IUPAC Name4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CCO)c1I
InChIInChI=1S/C8H12IN3O3/c9-6-7(10-5-11-8(6)15)12(1-3-13)2-4-14/h5,13-14H,1-4H2,(H,10,11,15)
InChIKeyBOBFTHNMUCLQIM-UHFFFAOYSA-N
XLogP-0.83
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[bis(2-hydroxyethyl)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-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136957567) is 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)CCO)c1I.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BOBFTHNMUCLQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O3/c9-6-7(10-5-11-8(6)15)12(1-3-13)2-4-14/h5,13-14H,1-4H2,(H,10,11,15).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 325.11 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).