5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one

C7H9BrClN3O — CID 136971846

IUPAC5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCl)c1Br
InChIInChI=1S/C7H9BrClN3O/c8-5-6(10-3-1-2-9)11-4-12-7(5)13/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyYKFBHTPFOAQFLP-UHFFFAOYSA-N
MW266.53 g/mol
LogP1.57
Rot. Bonds4

About 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one

5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one (PubChem CID 136971846) has the molecular formula C7H9BrClN3O and a molecular weight of 266.53 g/mol. Its IUPAC name is 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one
PubChem CID136971846
Molecular FormulaC7H9BrClN3O
Molecular Weight266.53 g/mol
Exact Mass264.96
IUPAC Name5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCl)c1Br
InChIInChI=1S/C7H9BrClN3O/c8-5-6(10-3-1-2-9)11-4-12-7(5)13/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyYKFBHTPFOAQFLP-UHFFFAOYSA-N
XLogP1.57
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.53
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one (CID 136971846) is 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCl)c1Br.
What is the InChIKey of 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
The InChIKey is YKFBHTPFOAQFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClN3O/c8-5-6(10-3-1-2-9)11-4-12-7(5)13/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one has a molecular weight of 266.53 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).