2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide

C17H23Br3N6O2S — CID 12788680

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide
SMILESBr.Br.Br.Cc1[nH]cnc1CSCCNc1ncc(Cc2cc(=O)cc[nH]2)c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S.3BrH/c1-11-15(22-10-21-11)9-26-5-4-19-17-20-8-12(16(25)23-17)6-13-7-14(24)2-3-18-13;;;/h2-3,7-8,10H,4-6,9H2,1H3,(H,18,24)(H,21,22)(H2,19,20,23,25);3*1H
InChIKeyPPQXAYODLNWLGR-UHFFFAOYSA-N
MW615.19 g/mol
LogP3.16
Rot. Bonds8

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide (PubChem CID 12788680) has the molecular formula C17H23Br3N6O2S and a molecular weight of 615.19 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide
PubChem CID12788680
Molecular FormulaC17H23Br3N6O2S
Molecular Weight615.19 g/mol
Exact Mass611.92
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide
SMILESBr.Br.Br.Cc1[nH]cnc1CSCCNc1ncc(Cc2cc(=O)cc[nH]2)c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S.3BrH/c1-11-15(22-10-21-11)9-26-5-4-19-17-20-8-12(16(25)23-17)6-13-7-14(24)2-3-18-13;;;/h2-3,7-8,10H,4-6,9H2,1H3,(H,18,24)(H,21,22)(H2,19,20,23,25);3*1H
InChIKeyPPQXAYODLNWLGR-UHFFFAOYSA-N
XLogP3.16
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.19
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide (CID 12788680) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide is Br.Br.Br.Cc1[nH]cnc1CSCCNc1ncc(Cc2cc(=O)cc[nH]2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide?
The InChIKey is PPQXAYODLNWLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S.3BrH/c1-11-15(22-10-21-11)9-26-5-4-19-17-20-8-12(16(25)23-17)6-13-7-14(24)2-3-18-13;;;/h2-3,7-8,10H,4-6,9H2,1H3,(H,18,24)(H,21,22)(H2,19,20,23,25);3*1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide has a molecular weight of 615.19 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(4-oxo-1H-pyridin-2-yl)methyl]-1H-pyrimidin-6-one;trihydrobromide is sourced from PubChem (CID 12788680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).