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

C18H22Cl3N5OS — CID 3047302

IUPAC5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(Cl)c2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C18H20ClN5OS.2ClH/c1-12-16(23-11-22-12)10-26-6-5-20-18-21-9-14(17(25)24-18)7-13-3-2-4-15(19)8-13;;/h2-4,8-9,11H,5-7,10H2,1H3,(H,22,23)(H2,20,21,24,25);2*1H
InChIKeyWBLPKVAKAFSZET-UHFFFAOYSA-N
MW462.83 g/mol
LogP4.23
Rot. Bonds8

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

5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 3047302) has the molecular formula C18H22Cl3N5OS and a molecular weight of 462.83 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
PubChem CID3047302
Molecular FormulaC18H22Cl3N5OS
Molecular Weight462.83 g/mol
Exact Mass461.06
IUPAC Name5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(Cl)c2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C18H20ClN5OS.2ClH/c1-12-16(23-11-22-12)10-26-6-5-20-18-21-9-14(17(25)24-18)7-13-3-2-4-15(19)8-13;;/h2-4,8-9,11H,5-7,10H2,1H3,(H,22,23)(H2,20,21,24,25);2*1H
InChIKeyWBLPKVAKAFSZET-UHFFFAOYSA-N
XLogP4.23
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.83
LogP ≤ 54.23
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'}

Analyze 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4(1H)-Pyrimidinone, 5-((4-chlorophenyl)methyl)-2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-
CID 3047301
4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(phenylmethyl)-, dihydrochloride
CID 3087819
4(1H)-Pyrimidinone, 5-((4-fluorophenyl)methyl)-2-((2-(((5-methyl-4H-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride
CID 3087821
3-(3-chlorophenyl)-1-[(5-methyl-1H-imidazol-4-yl)methyl]pyridin-2-one
CID 10040414
5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 3047303
5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 3087820
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
CID 12951555
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 23346196
5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23346211
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
CID 23346225
3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135703201
5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 3087822

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride (CID 3047302) is 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride is Cc1[nH]cnc1CSCCNc1ncc(Cc2cccc(Cl)c2)c(=O)[nH]1.Cl.Cl.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is WBLPKVAKAFSZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS.2ClH/c1-12-16(23-11-22-12)10-26-6-5-20-18-21-9-14(17(25)24-18)7-13-3-2-4-15(19)8-13;;/h2-4,8-9,11H,5-7,10H2,1H3,(H,22,23)(H2,20,21,24,25);2*1H.
What are the key properties of 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride?
5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 462.83 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 3047302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).