2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione

C18H19N5OS2 — CID 23349162

IUPAC2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione
SMILESOc1cccnc1CSCCNc1ncc(Cc2cccnc2)c(=S)[nH]1
InChIInChI=1S/C18H19N5OS2/c24-16-4-2-6-20-15(16)12-26-8-7-21-18-22-11-14(17(25)23-18)9-13-3-1-5-19-10-13/h1-6,10-11,24H,7-9,12H2,(H2,21,22,23,25)
InChIKeyQTACXHKPWLSDLA-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.57
Rot. Bonds8

About 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione

2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione (PubChem CID 23349162) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione
PubChem CID23349162
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione
SMILESOc1cccnc1CSCCNc1ncc(Cc2cccnc2)c(=S)[nH]1
InChIInChI=1S/C18H19N5OS2/c24-16-4-2-6-20-15(16)12-26-8-7-21-18-22-11-14(17(25)23-18)9-13-3-1-5-19-10-13/h1-6,10-11,24H,7-9,12H2,(H2,21,22,23,25)
InChIKeyQTACXHKPWLSDLA-UHFFFAOYSA-N
XLogP3.57
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione with MolForge

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Related Compounds

2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 14338593
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 23346180
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
3-hydroxy-5-(pyridin-3-ylmethyl)-1H-quinolin-2-one
CID 75201452
7-methyl-2-(pyridin-3-ylmethyl)-3H-benzimidazol-4-ol
CID 23052399
3-chloro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 60914274
4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione
CID 106521317
N-(2-benzylsulfanylethyl)pyridin-2-amine
CID 102083702
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470272
3-(benzylsulfanylmethyl)pyridine
CID 3025143

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione (CID 23349162) is 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione is Oc1cccnc1CSCCNc1ncc(Cc2cccnc2)c(=S)[nH]1.
What is the InChIKey of 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is QTACXHKPWLSDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS2/c24-16-4-2-6-20-15(16)12-26-8-7-21-18-22-11-14(17(25)23-18)9-13-3-1-5-19-10-13/h1-6,10-11,24H,7-9,12H2,(H2,21,22,23,25).
What are the key properties of 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione?
2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 385.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 23349162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).