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

C8H12BrN3O2 — CID 136956034

IUPAC5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one
SMILESCOCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyCSLSRARDFQHFQF-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.98
Rot. Bonds5

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

5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136956034) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one
PubChem CID136956034
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one
SMILESCOCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyCSLSRARDFQHFQF-UHFFFAOYSA-N
XLogP0.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one (CID 136956034) is 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one is COCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is CSLSRARDFQHFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 262.11 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).