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

C18H20FN5OS — CID 3087822

IUPAC5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H20FN5OS/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)
InChIKeyJBXTXJLZDGSPRJ-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.88
Rot. Bonds8

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

5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 3087822) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID3087822
Molecular FormulaC18H20FN5OS
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC Name5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H20FN5OS/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)
InChIKeyJBXTXJLZDGSPRJ-UHFFFAOYSA-N
XLogP2.88
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 3087822) is 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is JBXTXJLZDGSPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5OS/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-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 373.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 3087822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).