5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C18H22N6O3S — CID 23349250

IUPAC5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)[nH]ccc1=O
InChIInChI=1S/C18H22N6O3S/c1-11-14(23-10-22-11)9-28-6-5-20-18-21-8-12(17(26)24-18)7-13-16(27-2)15(25)3-4-19-13/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,25)(H,22,23)(H2,20,21,24,26)
InChIKeyMRJYMDCSUCFAGF-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.43
Rot. Bonds9

About 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 23349250) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID23349250
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)[nH]ccc1=O
InChIInChI=1S/C18H22N6O3S/c1-11-14(23-10-22-11)9-28-6-5-20-18-21-8-12(17(26)24-18)7-13-16(27-2)15(25)3-4-19-13/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,25)(H,22,23)(H2,20,21,24,26)
InChIKeyMRJYMDCSUCFAGF-UHFFFAOYSA-N
XLogP1.43
TPSA128.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.43
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 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 23349250) is 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is COc1c(Cc2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)[nH]ccc1=O.
What is the InChIKey of 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is MRJYMDCSUCFAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-11-14(23-10-22-11)9-28-6-5-20-18-21-8-12(17(26)24-18)7-13-16(27-2)15(25)3-4-19-13/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,25)(H,22,23)(H2,20,21,24,26).
What are the key properties of 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 402.48 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 23349250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).