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

C21H28N6O2S — CID 54458221

IUPAC5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCCCCn1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)cc1=O
InChIInChI=1S/C21H28N6O2S/c1-3-4-7-27-8-5-16(11-19(27)28)10-17-12-23-21(26-20(17)29)22-6-9-30-13-18-15(2)24-14-25-18/h5,8,11-12,14H,3-4,6-7,9-10,13H2,1-2H3,(H,24,25)(H2,22,23,26,29)
InChIKeyWZSGYXGFPMEOPV-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.70
Rot. Bonds11

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

5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 54458221) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID54458221
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCCCCn1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)cc1=O
InChIInChI=1S/C21H28N6O2S/c1-3-4-7-27-8-5-16(11-19(27)28)10-17-12-23-21(26-20(17)29)22-6-9-30-13-18-15(2)24-14-25-18/h5,8,11-12,14H,3-4,6-7,9-10,13H2,1-2H3,(H,24,25)(H2,22,23,26,29)
InChIKeyWZSGYXGFPMEOPV-UHFFFAOYSA-N
XLogP2.70
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
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'}

Analyze 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 54458221) is 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is CCCCn1ccc(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)cc1=O.
What is the InChIKey of 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is WZSGYXGFPMEOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-3-4-7-27-8-5-16(11-19(27)28)10-17-12-23-21(26-20(17)29)22-6-9-30-13-18-15(2)24-14-25-18/h5,8,11-12,14H,3-4,6-7,9-10,13H2,1-2H3,(H,24,25)(H2,22,23,26,29).
What are the key properties of 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 428.56 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 54458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).