5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione

C8H7BrN2O3 — CID 23273960

IUPAC5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione
SMILESC#CCOn1c(=O)[nH]c(C)c(Br)c1=O
InChIInChI=1S/C8H7BrN2O3/c1-3-4-14-11-7(12)6(9)5(2)10-8(11)13/h1H,4H2,2H3,(H,10,13)
InChIKeyFXAPKIUQIZLOQQ-UHFFFAOYSA-N
MW259.06 g/mol
LogP-0.33
Rot. Bonds2

About 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione

5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione (PubChem CID 23273960) has the molecular formula C8H7BrN2O3 and a molecular weight of 259.06 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione
PubChem CID23273960
Molecular FormulaC8H7BrN2O3
Molecular Weight259.06 g/mol
Exact Mass257.96
IUPAC Name5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione
SMILESC#CCOn1c(=O)[nH]c(C)c(Br)c1=O
InChIInChI=1S/C8H7BrN2O3/c1-3-4-14-11-7(12)6(9)5(2)10-8(11)13/h1H,4H2,2H3,(H,10,13)
InChIKeyFXAPKIUQIZLOQQ-UHFFFAOYSA-N
XLogP-0.33
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione (CID 23273960) is 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione is C#CCOn1c(=O)[nH]c(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione?
The InChIKey is FXAPKIUQIZLOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3/c1-3-4-14-11-7(12)6(9)5(2)10-8(11)13/h1H,4H2,2H3,(H,10,13).
What are the key properties of 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione?
5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione has a molecular weight of 259.06 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-prop-2-ynoxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23273960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).