4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one

C9H8BrN3OS — CID 176597357

IUPAC4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one
SMILESO=c1nc(NBr)ccn1Cc1cccs1
InChIInChI=1S/C9H8BrN3OS/c10-12-8-3-4-13(9(14)11-8)6-7-2-1-5-15-7/h1-5H,6H2,(H,11,12,14)
InChIKeyVNRUBIZBJWDGKK-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.07
Rot. Bonds3

About 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one

4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one (PubChem CID 176597357) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one
PubChem CID176597357
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one
SMILESO=c1nc(NBr)ccn1Cc1cccs1
InChIInChI=1S/C9H8BrN3OS/c10-12-8-3-4-13(9(14)11-8)6-7-2-1-5-15-7/h1-5H,6H2,(H,11,12,14)
InChIKeyVNRUBIZBJWDGKK-UHFFFAOYSA-N
XLogP2.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one?
The IUPAC name of 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one (CID 176597357) is 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one.
What is the SMILES notation for 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one?
The canonical SMILES for 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one is O=c1nc(NBr)ccn1Cc1cccs1.
What is the InChIKey of 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one?
The InChIKey is VNRUBIZBJWDGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c10-12-8-3-4-13(9(14)11-8)6-7-2-1-5-15-7/h1-5H,6H2,(H,11,12,14).
What are the key properties of 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one?
4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one has a molecular weight of 286.15 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromoamino)-1-(thiophen-2-ylmethyl)pyrimidin-2-one is sourced from PubChem (CID 176597357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).