2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one

C19H20BrN5OS — CID 23349204

IUPAC2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCCSCc2ncccc2Br)ncc1Cc1ccncc1
InChIInChI=1S/C19H20BrN5OS/c20-16-3-1-6-22-17(16)13-27-10-2-7-23-19-24-12-15(18(26)25-19)11-14-4-8-21-9-5-14/h1,3-6,8-9,12H,2,7,10-11,13H2,(H2,23,24,25,26)
InChIKeySBEBQDJXJUMPGW-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.65
Rot. Bonds9

About 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one

2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 23349204) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
PubChem CID23349204
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCCSCc2ncccc2Br)ncc1Cc1ccncc1
InChIInChI=1S/C19H20BrN5OS/c20-16-3-1-6-22-17(16)13-27-10-2-7-23-19-24-12-15(18(26)25-19)11-14-4-8-21-9-5-14/h1,3-6,8-9,12H,2,7,10-11,13H2,(H2,23,24,25,26)
InChIKeySBEBQDJXJUMPGW-UHFFFAOYSA-N
XLogP3.65
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.65
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
N-(5-bromopyridin-2-yl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
CID 3275372
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
4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-((6-methyl-3-pyridinyl)methyl)-, trihydrochloride
CID 3054542
N-(5-bromopyridin-2-yl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
CID 4600212
4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(4-pyridinylmethyl)-, trihydrobromide
CID 3078850
2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
CID 3048910
2-[2-(3-Bromo-2-pyridylmethylthio)-ethylamino]-5-(3-pyridylmethyl)-4-pyrimidone
CID 3048914
2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 3054543
2-[2-(3-Bromo-2-pyridylmethylthio)ethylamino]-5-(4-pyridylmethyl)-4-pyrimidone
CID 3078851
2-[4-(5-Bromo-3-methylpyrid-2-yl)butylamino]-5-(4-fluorobenzyl)-4-pyrimidone
CID 20269067

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (CID 23349204) is 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(NCCCSCc2ncccc2Br)ncc1Cc1ccncc1.
What is the InChIKey of 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is SBEBQDJXJUMPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c20-16-3-1-6-22-17(16)13-27-10-2-7-23-19-24-12-15(18(26)25-19)11-14-4-8-21-9-5-14/h1,3-6,8-9,12H,2,7,10-11,13H2,(H2,23,24,25,26).
What are the key properties of 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 446.37 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromo-2-pyridinyl)methylsulfanyl]propylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 23349204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).