5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one

C11H11BrN4OS — CID 114791285

IUPAC5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Br)nc(C)c1C
InChIInChI=1S/C11H11BrN4OS/c1-5-6(2)15-11(16-7(5)3)18-10-8(12)9(17)13-4-14-10/h4H,1-3H3,(H,13,14,17)
InChIKeyXFWCGWQERARQPS-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.40
Rot. Bonds2

About 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one

5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114791285) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114791285
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Br)nc(C)c1C
InChIInChI=1S/C11H11BrN4OS/c1-5-6(2)15-11(16-7(5)3)18-10-8(12)9(17)13-4-14-10/h4H,1-3H3,(H,13,14,17)
InChIKeyXFWCGWQERARQPS-UHFFFAOYSA-N
XLogP2.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one
CID 114791134
5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 106924229
5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one
CID 114790965
5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790983
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
CID 114790995
5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 114791075
4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one
CID 114585557
6-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-7H-purin-2-amine
CID 114788402
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
CID 114791119
5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 65038907
2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574085

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one (CID 114791285) is 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one is Cc1nc(Sc2nc[nH]c(=O)c2Br)nc(C)c1C.
What is the InChIKey of 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XFWCGWQERARQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-5-6(2)15-11(16-7(5)3)18-10-8(12)9(17)13-4-14-10/h4H,1-3H3,(H,13,14,17).
What are the key properties of 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 327.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).