5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one

C7H8BrN3O — CID 136975274

IUPAC5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILESC=CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrN3O/c1-2-3-9-6-5(8)7(12)11-4-10-6/h2,4H,1,3H2,(H2,9,10,11,12)
InChIKeyDIBPWRYQTUNNDB-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.13
Rot. Bonds3

About 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one

5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 136975274) has the molecular formula C7H8BrN3O and a molecular weight of 230.06 g/mol. Its IUPAC name is 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one
PubChem CID136975274
Molecular FormulaC7H8BrN3O
Molecular Weight230.06 g/mol
Exact Mass228.99
IUPAC Name5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILESC=CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrN3O/c1-2-3-9-6-5(8)7(12)11-4-10-6/h2,4H,1,3H2,(H2,9,10,11,12)
InChIKeyDIBPWRYQTUNNDB-UHFFFAOYSA-N
XLogP1.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one (CID 136975274) is 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one is C=CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is DIBPWRYQTUNNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O/c1-2-3-9-6-5(8)7(12)11-4-10-6/h2,4H,1,3H2,(H2,9,10,11,12).
What are the key properties of 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 230.06 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).