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

C7H10BrN3O2 — CID 136956029

IUPAC5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCO)c1Br
InChIInChI=1S/C7H10BrN3O2/c8-5-6(9-2-1-3-12)10-4-11-7(5)13/h4,12H,1-3H2,(H2,9,10,11,13)
InChIKeyYGECUWAPCDBQRD-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.33
Rot. Bonds4

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

5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136956029) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one
PubChem CID136956029
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Name5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCO)c1Br
InChIInChI=1S/C7H10BrN3O2/c8-5-6(9-2-1-3-12)10-4-11-7(5)13/h4,12H,1-3H2,(H2,9,10,11,13)
InChIKeyYGECUWAPCDBQRD-UHFFFAOYSA-N
XLogP0.33
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.33
H-Bond Donors ≤ 53
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-hydroxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one (CID 136956029) is 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCO)c1Br.
What is the InChIKey of 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is YGECUWAPCDBQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c8-5-6(9-2-1-3-12)10-4-11-7(5)13/h4,12H,1-3H2,(H2,9,10,11,13).
What are the key properties of 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 248.08 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).