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

C18H21N5OS — CID 3087820

IUPAC5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H21N5OS/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)
InChIKeyFQQDXHKLSCJYPS-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.74
Rot. Bonds8

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

5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 3087820) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID3087820
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H21N5OS/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)
InChIKeyFQQDXHKLSCJYPS-UHFFFAOYSA-N
XLogP2.74
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.74
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-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 3087820) is 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is FQQDXHKLSCJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/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).
What are the key properties of 5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-benzyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 355.47 g/mol, XLogP of 2.74, 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 is sourced from PubChem (CID 3087820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).