5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one

C19H24N6O2S — CID 23349246

IUPAC5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one
SMILESCOc1ncccc1Cc1cnc(NCCCSCc2nc[nH]c2C)[nH]c1=O
InChIInChI=1S/C19H24N6O2S/c1-13-16(24-12-23-13)11-28-8-4-7-21-19-22-10-15(17(26)25-19)9-14-5-3-6-20-18(14)27-2/h3,5-6,10,12H,4,7-9,11H2,1-2H3,(H,23,24)(H2,21,22,25,26)
InChIKeyONRZSYPVRIDBEV-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.53
Rot. Bonds10

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

5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one (PubChem CID 23349246) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one
PubChem CID23349246
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one
SMILESCOc1ncccc1Cc1cnc(NCCCSCc2nc[nH]c2C)[nH]c1=O
InChIInChI=1S/C19H24N6O2S/c1-13-16(24-12-23-13)11-28-8-4-7-21-19-22-10-15(17(26)25-19)9-14-5-3-6-20-18(14)27-2/h3,5-6,10,12H,4,7-9,11H2,1-2H3,(H,23,24)(H2,21,22,25,26)
InChIKeyONRZSYPVRIDBEV-UHFFFAOYSA-N
XLogP2.53
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one (CID 23349246) is 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one is COc1ncccc1Cc1cnc(NCCCSCc2nc[nH]c2C)[nH]c1=O.
What is the InChIKey of 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one?
The InChIKey is ONRZSYPVRIDBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13-16(24-12-23-13)11-28-8-4-7-21-19-22-10-15(17(26)25-19)9-14-5-3-6-20-18(14)27-2/h3,5-6,10,12H,4,7-9,11H2,1-2H3,(H,23,24)(H2,21,22,25,26).
What are the key properties of 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one?
5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one has a molecular weight of 400.51 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 23349246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).