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

C10H13ClIN3O — CID 136902368

IUPAC4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCC(Cl)C2)c1I
InChIInChI=1S/C10H13ClIN3O/c11-7-2-1-6(3-7)4-13-9-8(12)10(16)15-5-14-9/h5-7H,1-4H2,(H2,13,14,15,16)
InChIKeyLRDHUSKKCAJACD-UHFFFAOYSA-N
MW353.59 g/mol
LogP2.19
Rot. Bonds3

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

4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136902368) has the molecular formula C10H13ClIN3O and a molecular weight of 353.59 g/mol. Its IUPAC name is 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136902368
Molecular FormulaC10H13ClIN3O
Molecular Weight353.59 g/mol
Exact Mass352.98
IUPAC Name4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCC(Cl)C2)c1I
InChIInChI=1S/C10H13ClIN3O/c11-7-2-1-6(3-7)4-13-9-8(12)10(16)15-5-14-9/h5-7H,1-4H2,(H2,13,14,15,16)
InChIKeyLRDHUSKKCAJACD-UHFFFAOYSA-N
XLogP2.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 52.19
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-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136902368) is 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCC(Cl)C2)c1I.
What is the InChIKey of 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LRDHUSKKCAJACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClIN3O/c11-7-2-1-6(3-7)4-13-9-8(12)10(16)15-5-14-9/h5-7H,1-4H2,(H2,13,14,15,16).
What are the key properties of 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.59 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136902368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).