5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione

C8H11BrN2O3 — CID 107104185

IUPAC5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C8H11BrN2O3/c1-14-4-2-3-11-7(12)6(9)5-10-8(11)13/h5H,2-4H2,1H3,(H,10,13)
InChIKeySCLYUKNWWAWOEP-UHFFFAOYSA-N
MW263.09 g/mol
LogP0.34
Rot. Bonds4

About 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione

5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione (PubChem CID 107104185) has the molecular formula C8H11BrN2O3 and a molecular weight of 263.09 g/mol. Its IUPAC name is 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione
PubChem CID107104185
Molecular FormulaC8H11BrN2O3
Molecular Weight263.09 g/mol
Exact Mass262.00
IUPAC Name5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C8H11BrN2O3/c1-14-4-2-3-11-7(12)6(9)5-10-8(11)13/h5H,2-4H2,1H3,(H,10,13)
InChIKeySCLYUKNWWAWOEP-UHFFFAOYSA-N
XLogP0.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 50.34
H-Bond Donors ≤ 51
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-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione (CID 107104185) is 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione is COCCCn1c(=O)[nH]cc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SCLYUKNWWAWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3/c1-14-4-2-3-11-7(12)6(9)5-10-8(11)13/h5H,2-4H2,1H3,(H,10,13).
What are the key properties of 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione?
5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione has a molecular weight of 263.09 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methoxypropyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 107104185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).