4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one

C9H8BrN3OS2 — CID 135991818

IUPAC4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2cc(Br)cs2)n1
InChIInChI=1S/C9H8BrN3OS2/c10-5-1-6(15-3-5)4-16-9-12-7(11)2-8(14)13-9/h1-3H,4H2,(H3,11,12,13,14)
InChIKeyYROQXLQEVRUWCI-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.47
Rot. Bonds3

About 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135991818) has the molecular formula C9H8BrN3OS2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135991818
Molecular FormulaC9H8BrN3OS2
Molecular Weight318.22 g/mol
Exact Mass316.93
IUPAC Name4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2cc(Br)cs2)n1
InChIInChI=1S/C9H8BrN3OS2/c10-5-1-6(15-3-5)4-16-9-12-7(11)2-8(14)13-9/h1-3H,4H2,(H3,11,12,13,14)
InChIKeyYROQXLQEVRUWCI-UHFFFAOYSA-N
XLogP2.47
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
CID 135703673
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-[(5-aminopyrazin-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136726580
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
4-amino-2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136733822
4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156
4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 137010439
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135991818) is 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2cc(Br)cs2)n1.
What is the InChIKey of 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is YROQXLQEVRUWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS2/c10-5-1-6(15-3-5)4-16-9-12-7(11)2-8(14)13-9/h1-3H,4H2,(H3,11,12,13,14).
What are the key properties of 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 318.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135991818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).