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

C18H22N6O2S — CID 70353946

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccn(C)c(=O)c2)c(=O)[nH]1
InChIInChI=1S/C18H22N6O2S/c1-12-15(22-11-21-12)10-27-6-4-19-18-20-9-14(17(26)23-18)7-13-3-5-24(2)16(25)8-13/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,21,22)(H2,19,20,23,26)
InChIKeyUHLWQKUEXNRPQC-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.44
Rot. Bonds8

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 70353946) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID70353946
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2ccn(C)c(=O)c2)c(=O)[nH]1
InChIInChI=1S/C18H22N6O2S/c1-12-15(22-11-21-12)10-27-6-4-19-18-20-9-14(17(26)23-18)7-13-3-5-24(2)16(25)8-13/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,21,22)(H2,19,20,23,26)
InChIKeyUHLWQKUEXNRPQC-UHFFFAOYSA-N
XLogP1.44
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.44
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 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-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 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 70353946) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2ccn(C)c(=O)c2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is UHLWQKUEXNRPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-12-15(22-11-21-12)10-27-6-4-19-18-20-9-14(17(26)23-18)7-13-3-5-24(2)16(25)8-13/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,21,22)(H2,19,20,23,26).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 386.48 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 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-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70353946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).