5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride

C18H23Cl2N5OS — CID 3087819

IUPAC5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccccc2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C18H21N5OS.2ClH/c1-13-16(22-12-21-13)11-25-8-7-19-18-20-10-15(17(24)23-18)9-14-5-3-2-4-6-14;;/h2-6,10,12H,7-9,11H2,1H3,(H,21,22)(H2,19,20,23,24);2*1H
InChIKeyPGGLPJCSJNFSDL-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.58
Rot. Bonds8

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

5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 3087819) has the molecular formula C18H23Cl2N5OS and a molecular weight of 428.39 g/mol. Its IUPAC name is 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
PubChem CID3087819
Molecular FormulaC18H23Cl2N5OS
Molecular Weight428.39 g/mol
Exact Mass427.10
IUPAC Name5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccccc2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C18H21N5OS.2ClH/c1-13-16(22-12-21-13)11-25-8-7-19-18-20-10-15(17(24)23-18)9-14-5-3-2-4-6-14;;/h2-6,10,12H,7-9,11H2,1H3,(H,21,22)(H2,19,20,23,24);2*1H
InChIKeyPGGLPJCSJNFSDL-UHFFFAOYSA-N
XLogP3.58
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

CID 25149335
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CID 25149427
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CID 25149712
CID 25149712
CID 25149811
CID 25149811
CID 46830167
CID 46830167
CID 46887041
CID 46887041
CID 3047301
CID 3047301
CID 3047302
CID 3047302
CID 3048903
CID 3048903
CID 3048905
CID 3048905
CID 3048907
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CID 3053704
CID 3053704

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride (CID 3087819) is 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccccc2)c(=O)[nH]1.Cl.Cl.
What is the InChIKey of 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is PGGLPJCSJNFSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.2ClH/c1-13-16(22-12-21-13)11-25-8-7-19-18-20-10-15(17(24)23-18)9-14-5-3-2-4-6-14;;/h2-6,10,12H,7-9,11H2,1H3,(H,21,22)(H2,19,20,23,24);2*1H.
What are the key properties of 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 428.39 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 3087819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).