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

C9H12IN3O2 — CID 136979529

IUPAC4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)C2CC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-7-8(11-5-12-9(7)15)13(3-4-14)6-1-2-6/h5-6,14H,1-4H2,(H,11,12,15)
InChIKeyANCMJPOURUIDPP-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.34
Rot. Bonds4

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

4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979529) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136979529
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)C2CC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-7-8(11-5-12-9(7)15)13(3-4-14)6-1-2-6/h5-6,14H,1-4H2,(H,11,12,15)
InChIKeyANCMJPOURUIDPP-UHFFFAOYSA-N
XLogP0.34
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[cyclopropyl(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-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136979529) is 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)C2CC2)c1I.
What is the InChIKey of 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ANCMJPOURUIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c10-7-8(11-5-12-9(7)15)13(3-4-14)6-1-2-6/h5-6,14H,1-4H2,(H,11,12,15).
What are the key properties of 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).