5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one

C20H23ClN8O3S — CID 155052348

About 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one

5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (PubChem CID 155052348) has the molecular formula C20H23ClN8O3S and a molecular weight of 490.98 g/mol. Its IUPAC name is 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
• PubChem CID: 155052348
• Molecular Formula: C20H23ClN8O3S
• Molecular Weight: 490.98 g/mol
• Exact Mass: 490.13
• IUPAC Name: 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
• SMILES: COc1nc[nH]c(=O)c1-n1c(NSC(C)C(C)c2ncc(Cl)cn2)nnc1C1C=CCOC1
• InChI: InChI=1S/C20H23ClN8O3S/c1-11(16-22-7-14(21)8-23-16)12(2)33-28-20-27-26-17(13-5-4-6-32-9-13)29(20)15-18(30)24-10-25-19(15)31-3/h4-5,7-8,10-13H,6,9H2,1-3H3,(H,27,28)(H,24,25,30)
• InChIKey: LAUMOFJXSFSEAE-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.98
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

The IUPAC name of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (CID 155052348) is 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

The canonical SMILES for 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is COc1nc[nH]c(=O)c1-n1c(NSC(C)C(C)c2ncc(Cl)cn2)nnc1C1C=CCOC1.

What is the InChIKey of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

The InChIKey is LAUMOFJXSFSEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O3S/c1-11(16-22-7-14(21)8-23-16)12(2)33-28-20-27-26-17(13-5-4-6-32-9-13)29(20)15-18(30)24-10-25-19(15)31-3/h4-5,7-8,10-13H,6,9H2,1-3H3,(H,27,28)(H,24,25,30).

What are the key properties of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one has a molecular weight of 490.98 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 155052348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).