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

C8H11BrN2O2S — CID 114791261

IUPAC5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCCCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2S/c1-13-3-2-4-14-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyWITIVZVHEDNDAP-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.66
Rot. Bonds5

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

5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791261) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791261
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCCCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2S/c1-13-3-2-4-14-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyWITIVZVHEDNDAP-UHFFFAOYSA-N
XLogP1.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.66
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-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114791261) is 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one is COCCCSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is WITIVZVHEDNDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-13-3-2-4-14-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 279.16 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).