2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

C9H7BrN4OS — CID 103519154

IUPAC2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1cncc(Br)c1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H7BrN4OS/c10-5-3-12-4-6(11)8(5)16-9-13-2-1-7(15)14-9/h1-4H,11H2,(H,13,14,15)
InChIKeyVHIJDXYELPOMMX-UHFFFAOYSA-N
MW299.15 g/mol
LogP1.66
Rot. Bonds2

About 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 103519154) has the molecular formula C9H7BrN4OS and a molecular weight of 299.15 g/mol. Its IUPAC name is 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID103519154
Molecular FormulaC9H7BrN4OS
Molecular Weight299.15 g/mol
Exact Mass297.95
IUPAC Name2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1cncc(Br)c1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H7BrN4OS/c10-5-3-12-4-6(11)8(5)16-9-13-2-1-7(15)14-9/h1-4H,11H2,(H,13,14,15)
InChIKeyVHIJDXYELPOMMX-UHFFFAOYSA-N
XLogP1.66
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (CID 103519154) is 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is Nc1cncc(Br)c1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is VHIJDXYELPOMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4OS/c10-5-3-12-4-6(11)8(5)16-9-13-2-1-7(15)14-9/h1-4H,11H2,(H,13,14,15).
What are the key properties of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 299.15 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).