4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one

C6H8BrN3OS — CID 135703673

IUPAC4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCBr)n1
InChIInChI=1S/C6H8BrN3OS/c7-1-2-12-6-9-4(8)3-5(11)10-6/h3H,1-2H2,(H3,8,9,10,11)
InChIKeyNNOPVTURWVFVCW-UHFFFAOYSA-N
MW250.12 g/mol
LogP0.84
Rot. Bonds3

About 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one

4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135703673) has the molecular formula C6H8BrN3OS and a molecular weight of 250.12 g/mol. Its IUPAC name is 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135703673
Molecular FormulaC6H8BrN3OS
Molecular Weight250.12 g/mol
Exact Mass248.96
IUPAC Name4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCBr)n1
InChIInChI=1S/C6H8BrN3OS/c7-1-2-12-6-9-4(8)3-5(11)10-6/h3H,1-2H2,(H3,8,9,10,11)
InChIKeyNNOPVTURWVFVCW-UHFFFAOYSA-N
XLogP0.84
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 135990090
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 135967603
4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135991818
4-amino-2-[3-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
4-amino-2-[(5-aminopyrazin-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136726580
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
4-amino-2-(piperidin-4-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135974734
4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135965777
4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547371

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one (CID 135703673) is 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCCBr)n1.
What is the InChIKey of 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is NNOPVTURWVFVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3OS/c7-1-2-12-6-9-4(8)3-5(11)10-6/h3H,1-2H2,(H3,8,9,10,11).
What are the key properties of 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one?
4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 250.12 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135703673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).