5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one

C7H9BrN2O2S — CID 114578966

IUPAC5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CO)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12)
InChIKeyRNNPBUWQKHVMKH-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.01
Rot. Bonds3

About 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one

5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578966) has the molecular formula C7H9BrN2O2S and a molecular weight of 265.13 g/mol. Its IUPAC name is 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578966
Molecular FormulaC7H9BrN2O2S
Molecular Weight265.13 g/mol
Exact Mass263.96
IUPAC Name5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CO)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12)
InChIKeyRNNPBUWQKHVMKH-UHFFFAOYSA-N
XLogP1.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771146
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573937
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573947
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573957
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
5-bromo-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578920
5-bromo-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578930
4-(3-hydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578931
5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578948
4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578967
5-amino-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578968

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 114578966) is 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(CO)Sc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is RNNPBUWQKHVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12).
What are the key properties of 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 265.13 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).