4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one

C12H18IN3O2 — CID 136696620

IUPAC4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2nc[nH]c(=O)c2I)C1(C)C
InChIInChI=1S/C12H18IN3O2/c1-4-18-8-5-7(12(8,2)3)16-10-9(13)11(17)15-6-14-10/h6-8H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyKGIUUFHTWUUBLL-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.99
Rot. Bonds4

About 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136696620) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136696620
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2nc[nH]c(=O)c2I)C1(C)C
InChIInChI=1S/C12H18IN3O2/c1-4-18-8-5-7(12(8,2)3)16-10-9(13)11(17)15-6-14-10/h6-8H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyKGIUUFHTWUUBLL-UHFFFAOYSA-N
XLogP1.99
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-ethoxy-2,2-dimethylcyclobutyl)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

Related Compounds

5-methoxy-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696608
5-amino-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696609
4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696613
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136696615
5-amino-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696616
5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696618
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696622
4-[(3-ethoxycyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136696629
5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696638
5-chloro-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136964229
5-iodo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136964230
5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136964231

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136696620) is 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one is CCOC1CC(Nc2nc[nH]c(=O)c2I)C1(C)C.
What is the InChIKey of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KGIUUFHTWUUBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-4-18-8-5-7(12(8,2)3)16-10-9(13)11(17)15-6-14-10/h6-8H,4-5H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.20 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136696620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).