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

C7H10BrN3O2 — CID 114586369

IUPAC4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
SMILESNCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H10BrN3O2/c8-5-6(12)10-4-11-7(5)13-3-1-2-9/h4H,1-3,9H2,(H,10,11,12)
InChIKeyGAEFNNGBRKXCTI-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.26
Rot. Bonds4

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

4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one (PubChem CID 114586369) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
PubChem CID114586369
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Name4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
SMILESNCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H10BrN3O2/c8-5-6(12)10-4-11-7(5)13-3-1-2-9/h4H,1-3,9H2,(H,10,11,12)
InChIKeyGAEFNNGBRKXCTI-UHFFFAOYSA-N
XLogP0.26
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.26
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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Related Compounds

5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one
CID 114676360
4-(2-amino-2-methylpropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586457
4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
CID 136973374
4-[3-aminopropyl(methyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972460
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
4-[2-(2-aminoethyl)imidazol-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 137007767
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one
CID 114676255
4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972588
5-bromo-4-(4-iodophenoxy)-1H-pyrimidin-6-one
CID 114574339
4-[(4-amino-2,2-dimethylbutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136857340

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one (CID 114586369) is 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one is NCCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is GAEFNNGBRKXCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c8-5-6(12)10-4-11-7(5)13-3-1-2-9/h4H,1-3,9H2,(H,10,11,12).
What are the key properties of 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one?
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 248.08 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114586369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).