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

C18H20ClN5OS — CID 3047301

IUPAC5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C18H20ClN5OS/c1-12-16(23-11-22-12)10-26-7-6-20-18-21-9-14(17(25)24-18)8-13-2-4-15(19)5-3-13/h2-5,9,11H,6-8,10H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKeyCKTMYAZYNITXCM-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.39
Rot. Bonds8

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

5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 3047301) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID3047301
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C18H20ClN5OS/c1-12-16(23-11-22-12)10-26-7-6-20-18-21-9-14(17(25)24-18)8-13-2-4-15(19)5-3-13/h2-5,9,11H,6-8,10H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKeyCKTMYAZYNITXCM-UHFFFAOYSA-N
XLogP3.39
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.39
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

3,3-bis(4-chlorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
CID 25149609
4(1H)-Pyrimidinone, 5-((3-chlorophenyl)methyl)-2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride
CID 3047302
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
(2S)-2-amino-1-(((4-chlorophenyl)methyl)sulfanyl)-3-(1H-imidazol-4-yl)propan-1-one dihydrochloride
CID 165949626
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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 3047301) is 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is CKTMYAZYNITXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-12-16(23-11-22-12)10-26-7-6-20-18-21-9-14(17(25)24-18)8-13-2-4-15(19)5-3-13/h2-5,9,11H,6-8,10H2,1H3,(H,22,23)(H2,20,21,24,25).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 389.91 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 3047301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).