2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride

C19H23BrCl3N5OS — CID 3054542

IUPAC2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1ccc(Cc2cnc(NCCSCc3ncccc3Br)[nH]c2=O)cn1.Cl.Cl.Cl
InChIInChI=1S/C19H20BrN5OS.3ClH/c1-13-4-5-14(10-23-13)9-15-11-24-19(25-18(15)26)22-7-8-27-12-17-16(20)3-2-6-21-17;;;/h2-6,10-11H,7-9,12H2,1H3,(H2,22,24,25,26);3*1H
InChIKeyNYDBUAOXTSYPNN-UHFFFAOYSA-N
MW555.76 g/mol
LogP4.83
Rot. Bonds8

About 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride

2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride (PubChem CID 3054542) has the molecular formula C19H23BrCl3N5OS and a molecular weight of 555.76 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride
PubChem CID3054542
Molecular FormulaC19H23BrCl3N5OS
Molecular Weight555.76 g/mol
Exact Mass552.99
IUPAC Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1ccc(Cc2cnc(NCCSCc3ncccc3Br)[nH]c2=O)cn1.Cl.Cl.Cl
InChIInChI=1S/C19H20BrN5OS.3ClH/c1-13-4-5-14(10-23-13)9-15-11-24-19(25-18(15)26)22-7-8-27-12-17-16(20)3-2-6-21-17;;;/h2-6,10-11H,7-9,12H2,1H3,(H2,22,24,25,26);3*1H
InChIKeyNYDBUAOXTSYPNN-UHFFFAOYSA-N
XLogP4.83
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Temelastine
CID 55482
2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 14576956
5-(6-Methyl-pyridin-3-ylmethyl)-2-(7-phenyl-heptylsulfanyl)-1H-pyrimidin-4-one
CID 18470209
5-(6-Methyl-pyridin-3-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470595
5-(6-Methyl-pyridin-3-ylmethyl)-2-phenethylsulfanyl-1H-pyrimidin-4-one
CID 18470422
2-Benzylsulfanyl-5-(6-methyl-pyridin-3-ylmethyl)-1H-pyrimidin-4-one
CID 18470432
5-(6-Methyl-pyridin-3-ylmethyl)-2-(6-phenyl-hexylsulfanyl)-1H-pyrimidin-4-one
CID 18470524
4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(2-pyridinylmethyl)-, trihydrobromide
CID 3048909
4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(3-pyridinylmethyl)-, trihydrobromide
CID 3048913
5-(6-Methyl-pyridin-3-ylmethyl)-2-(4-phenyl-butylsulfanyl)-1H-pyrimidin-4-one
CID 18470399
5-(6-Methyl-pyridin-3-ylmethyl)-2-(5-phenyl-pentylsulfanyl)-1H-pyrimidin-4-one
CID 18470549
4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(4-pyridinylmethyl)-, trihydrobromide
CID 3078850

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride (CID 3054542) is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride.
What is the SMILES notation for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The canonical SMILES for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride is Cc1ccc(Cc2cnc(NCCSCc3ncccc3Br)[nH]c2=O)cn1.Cl.Cl.Cl.
What is the InChIKey of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The InChIKey is NYDBUAOXTSYPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS.3ClH/c1-13-4-5-14(10-23-13)9-15-11-24-19(25-18(15)26)22-7-8-27-12-17-16(20)3-2-6-21-17;;;/h2-6,10-11H,7-9,12H2,1H3,(H2,22,24,25,26);3*1H.
What are the key properties of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride has a molecular weight of 555.76 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride is sourced from PubChem (CID 3054542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).