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

C10H13BrClN3O — CID 136902369

IUPAC5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCC(Cl)C2)c1Br
InChIInChI=1S/C10H13BrClN3O/c11-8-9(14-5-15-10(8)16)13-4-6-1-2-7(12)3-6/h5-7H,1-4H2,(H2,13,14,15,16)
InChIKeyPQUUZIUCMHYUHI-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.35
Rot. Bonds3

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

5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136902369) has the molecular formula C10H13BrClN3O and a molecular weight of 306.59 g/mol. Its IUPAC name is 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136902369
Molecular FormulaC10H13BrClN3O
Molecular Weight306.59 g/mol
Exact Mass304.99
IUPAC Name5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCC(Cl)C2)c1Br
InChIInChI=1S/C10H13BrClN3O/c11-8-9(14-5-15-10(8)16)13-4-6-1-2-7(12)3-6/h5-7H,1-4H2,(H2,13,14,15,16)
InChIKeyPQUUZIUCMHYUHI-UHFFFAOYSA-N
XLogP2.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one (CID 136902369) is 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCC(Cl)C2)c1Br.
What is the InChIKey of 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is PQUUZIUCMHYUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O/c11-8-9(14-5-15-10(8)16)13-4-6-1-2-7(12)3-6/h5-7H,1-4H2,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 306.59 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136902369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).