2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride

C17H23Cl3N6O2S — CID 12788666

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(=O)[nH]c2)c(=O)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C17H20N6O2S.3ClH/c1-11-14(22-10-21-11)9-26-5-4-18-17-20-8-13(16(25)23-17)6-12-2-3-15(24)19-7-12;;;/h2-3,7-8,10H,4-6,9H2,1H3,(H,19,24)(H,21,22)(H2,18,20,23,25);3*1H
InChIKeyDLPVZPWSWRBTJX-UHFFFAOYSA-N
MW481.84 g/mol
LogP2.69
Rot. Bonds8

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride (PubChem CID 12788666) has the molecular formula C17H23Cl3N6O2S and a molecular weight of 481.84 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride
PubChem CID12788666
Molecular FormulaC17H23Cl3N6O2S
Molecular Weight481.84 g/mol
Exact Mass480.07
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(=O)[nH]c2)c(=O)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C17H20N6O2S.3ClH/c1-11-14(22-10-21-11)9-26-5-4-18-17-20-8-13(16(25)23-17)6-12-2-3-15(24)19-7-12;;;/h2-3,7-8,10H,4-6,9H2,1H3,(H,19,24)(H,21,22)(H2,18,20,23,25);3*1H
InChIKeyDLPVZPWSWRBTJX-UHFFFAOYSA-N
XLogP2.69
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.84
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride (CID 12788666) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccc(=O)[nH]c2)c(=O)[nH]1.Cl.Cl.Cl.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The InChIKey is DLPVZPWSWRBTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S.3ClH/c1-11-14(22-10-21-11)9-26-5-4-18-17-20-8-13(16(25)23-17)6-12-2-3-15(24)19-7-12;;;/h2-3,7-8,10H,4-6,9H2,1H3,(H,19,24)(H,21,22)(H2,18,20,23,25);3*1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride has a molecular weight of 481.84 g/mol, XLogP of 2.69, 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-[(6-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride is sourced from PubChem (CID 12788666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).