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

C17H23Cl3N6OS — CID 3048903

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccncc2)c(=O)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C17H20N6OS.3ClH/c1-12-15(22-11-21-12)10-25-7-6-19-17-20-9-14(16(24)23-17)8-13-2-4-18-5-3-13;;;/h2-5,9,11H,6-8,10H2,1H3,(H,21,22)(H2,19,20,23,24);3*1H
InChIKeyRJUVKVYJGWHKDA-UHFFFAOYSA-N
MW465.84 g/mol
LogP3.40
Rot. Bonds8

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride (PubChem CID 3048903) has the molecular formula C17H23Cl3N6OS and a molecular weight of 465.84 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride
PubChem CID3048903
Molecular FormulaC17H23Cl3N6OS
Molecular Weight465.84 g/mol
Exact Mass464.07
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccncc2)c(=O)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C17H20N6OS.3ClH/c1-12-15(22-11-21-12)10-25-7-6-19-17-20-9-14(16(24)23-17)8-13-2-4-18-5-3-13;;;/h2-5,9,11H,6-8,10H2,1H3,(H,21,22)(H2,19,20,23,24);3*1H
InChIKeyRJUVKVYJGWHKDA-UHFFFAOYSA-N
XLogP3.40
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 53.40
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride (CID 3048903) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccncc2)c(=O)[nH]1.Cl.Cl.Cl.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride?
The InChIKey is RJUVKVYJGWHKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS.3ClH/c1-12-15(22-11-21-12)10-25-7-6-19-17-20-9-14(16(24)23-17)8-13-2-4-18-5-3-13;;;/h2-5,9,11H,6-8,10H2,1H3,(H,21,22)(H2,19,20,23,24);3*1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride has a molecular weight of 465.84 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 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-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one;trihydrochloride is sourced from PubChem (CID 3048903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).