4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one

C11H15ClIN3O — CID 136902375

IUPAC4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC(Cl)C2)c1I
InChIInChI=1S/C11H15ClIN3O/c12-8-3-1-2-7(4-8)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyOJNXMOQIOMHRED-UHFFFAOYSA-N
MW367.62 g/mol
LogP2.58
Rot. Bonds3

About 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136902375) has the molecular formula C11H15ClIN3O and a molecular weight of 367.62 g/mol. Its IUPAC name is 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136902375
Molecular FormulaC11H15ClIN3O
Molecular Weight367.62 g/mol
Exact Mass366.99
IUPAC Name4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC(Cl)C2)c1I
InChIInChI=1S/C11H15ClIN3O/c12-8-3-1-2-7(4-8)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyOJNXMOQIOMHRED-UHFFFAOYSA-N
XLogP2.58
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.62
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136902375) is 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCCC(Cl)C2)c1I.
What is the InChIKey of 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OJNXMOQIOMHRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClIN3O/c12-8-3-1-2-7(4-8)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17).
What are the key properties of 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 367.62 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136902375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).