5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

C9H10BrN3OS — CID 136842332

IUPAC5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H10BrN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyFWIBVECOCMAVSH-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.31
Rot. Bonds5

About 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842332) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842332
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H10BrN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyFWIBVECOCMAVSH-UHFFFAOYSA-N
XLogP1.31
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842332) is 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is FWIBVECOCMAVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 288.17 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).