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

C11H15N5OS — CID 21151926

IUPAC2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCC1=NC=NC1CSCCNc1nccc(=O)[nH]1
InChIInChI=1S/C11H15N5OS/c1-8-9(15-7-14-8)6-18-5-4-13-11-12-3-2-10(17)16-11/h2-3,7,9H,4-6H2,1H3,(H2,12,13,16,17)
InChIKeyGYGIAJMBRIKZCK-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.79
Rot. Bonds6

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

2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 21151926) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID21151926
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCC1=NC=NC1CSCCNc1nccc(=O)[nH]1
InChIInChI=1S/C11H15N5OS/c1-8-9(15-7-14-8)6-18-5-4-13-11-12-3-2-10(17)16-11/h2-3,7,9H,4-6H2,1H3,(H2,12,13,16,17)
InChIKeyGYGIAJMBRIKZCK-UHFFFAOYSA-N
XLogP0.79
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 21151926) is 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is CC1=NC=NC1CSCCNc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is GYGIAJMBRIKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-8-9(15-7-14-8)6-18-5-4-13-11-12-3-2-10(17)16-11/h2-3,7,9H,4-6H2,1H3,(H2,12,13,16,17).
What are the key properties of 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 265.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-4H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 21151926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).