5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one

C7H9BrN2OS — CID 114790941

IUPAC5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2OS/c1-2-3-12-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyBIZTZNAHFAXOGJ-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.03
Rot. Bonds3

About 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 114790941) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID114790941
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2OS/c1-2-3-12-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyBIZTZNAHFAXOGJ-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol
CID 135473140
2-Propylthio-5-bromo-pyrimidin-4(3H)-one
CID 609938
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754065
5-bromo-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771146
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573957
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574102
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574112
5-bromo-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578900
5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578910

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one (CID 114790941) is 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one is CCCSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is BIZTZNAHFAXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-2-3-12-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 249.13 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114790941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).