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

C18H25Cl3N6OS — CID 3059446

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)cn1.Cl.Cl.Cl
InChIInChI=1S/C18H22N6OS.3ClH/c1-12-3-4-14(8-20-12)7-15-9-21-18(24-17(15)25)19-5-6-26-10-16-13(2)22-11-23-16;;;/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,22,23)(H2,19,21,24,25);3*1H
InChIKeySNCJKQCVQLVZPY-UHFFFAOYSA-N
MW479.87 g/mol
LogP3.71
Rot. Bonds8

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride (PubChem CID 3059446) has the molecular formula C18H25Cl3N6OS and a molecular weight of 479.87 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride
PubChem CID3059446
Molecular FormulaC18H25Cl3N6OS
Molecular Weight479.87 g/mol
Exact Mass478.09
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride
SMILESCc1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)cn1.Cl.Cl.Cl
InChIInChI=1S/C18H22N6OS.3ClH/c1-12-3-4-14(8-20-12)7-15-9-21-18(24-17(15)25)19-5-6-26-10-16-13(2)22-11-23-16;;;/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,22,23)(H2,19,21,24,25);3*1H
InChIKeySNCJKQCVQLVZPY-UHFFFAOYSA-N
XLogP3.71
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 53.71
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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Related Compounds

Oxo-arpromidine
CID 25149244
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine
CID 14113352
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide
CID 25149337
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenyl-3-pyridin-2-ylpropanamide
CID 25149611
(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
CID 71458766
N-[2-[[4-(2-anilino-4-pyridinyl)-5-phenyl-1H-imidazol-2-yl]sulfanyl]ethyl]prop-2-enamide
CID 137637327
N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide
CID 155512392
N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 155521765
4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(4-pyridinylmethyl)-, trihydrochloride
CID 3048903
4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(2-pyridinylmethyl)-, trihydrochloride, hemihydrate
CID 3048905
4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(3-pyridinylmethyl)-, trihydrochloride
CID 3048907
N-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide
CID 72206414

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride (CID 3059446) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride is Cc1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)cn1.Cl.Cl.Cl.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
The InChIKey is SNCJKQCVQLVZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS.3ClH/c1-12-3-4-14(8-20-12)7-15-9-21-18(24-17(15)25)19-5-6-26-10-16-13(2)22-11-23-16;;;/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,22,23)(H2,19,21,24,25);3*1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride has a molecular weight of 479.87 g/mol, XLogP of 3.71, 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-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride is sourced from PubChem (CID 3059446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).