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

C11H15ClIN3O — CID 136972080

IUPAC4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCCC2Cl)c1I
InChIInChI=1S/C11H15ClIN3O/c12-7-4-2-1-3-5-8(7)16-10-9(13)11(17)15-6-14-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyLROSTHPSEXHIKZ-UHFFFAOYSA-N
MW367.62 g/mol
LogP2.73
Rot. Bonds2

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

4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136972080) has the molecular formula C11H15ClIN3O and a molecular weight of 367.62 g/mol. Its IUPAC name is 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136972080
Molecular FormulaC11H15ClIN3O
Molecular Weight367.62 g/mol
Exact Mass366.99
IUPAC Name4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCCC2Cl)c1I
InChIInChI=1S/C11H15ClIN3O/c12-7-4-2-1-3-5-8(7)16-10-9(13)11(17)15-6-14-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyLROSTHPSEXHIKZ-UHFFFAOYSA-N
XLogP2.73
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-chlorocycloheptyl)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-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136972080) is 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCCCCC2Cl)c1I.
What is the InChIKey of 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LROSTHPSEXHIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClIN3O/c12-7-4-2-1-3-5-8(7)16-10-9(13)11(17)15-6-14-10/h6-8H,1-5H2,(H2,14,15,16,17).
What are the key properties of 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 367.62 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorocycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136972080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).