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

C16H19N7O2S — CID 23349201

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2nccc(=O)[nH]2)c(=O)[nH]1
InChIInChI=1S/C16H19N7O2S/c1-10-12(21-9-20-10)8-26-5-4-18-16-19-7-11(15(25)23-16)6-13-17-3-2-14(24)22-13/h2-3,7,9H,4-6,8H2,1H3,(H,20,21)(H,17,22,24)(H2,18,19,23,25)
InChIKeyWSYPUNZVWASQQV-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.82
Rot. Bonds8

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 23349201) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one
PubChem CID23349201
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2nccc(=O)[nH]2)c(=O)[nH]1
InChIInChI=1S/C16H19N7O2S/c1-10-12(21-9-20-10)8-26-5-4-18-16-19-7-11(15(25)23-16)6-13-17-3-2-14(24)22-13/h2-3,7,9H,4-6,8H2,1H3,(H,20,21)(H,17,22,24)(H2,18,19,23,25)
InChIKeyWSYPUNZVWASQQV-UHFFFAOYSA-N
XLogP0.82
TPSA132.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one (CID 23349201) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2nccc(=O)[nH]2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is WSYPUNZVWASQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-10-12(21-9-20-10)8-26-5-4-18-16-19-7-11(15(25)23-16)6-13-17-3-2-14(24)22-13/h2-3,7,9H,4-6,8H2,1H3,(H,20,21)(H,17,22,24)(H2,18,19,23,25).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 373.44 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-oxo-1H-pyrimidin-2-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 23349201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).