1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H23ClN8O6S — CID 145397238

About 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 145397238) has the molecular formula C20H23ClN8O6S and a molecular weight of 538.97 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 145397238
• Molecular Formula: C20H23ClN8O6S
• Molecular Weight: 538.97 g/mol
• Exact Mass: 538.11
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1nc[nH]c(=O)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1C=CCOC1
• InChI: InChI=1S/C20H23ClN8O6S/c1-11(15(33-2)16-22-7-13(21)8-23-16)36(31,32)28-20-27-26-17(12-5-4-6-35-9-12)29(20)14-18(30)24-10-25-19(14)34-3/h4-5,7-8,10-12,15H,6,9H2,1-3H3,(H,27,28)(H,24,25,30)
• InChIKey: YFQMCDSADQUQCB-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 176.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.97
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 145397238) is 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1nc[nH]c(=O)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1C=CCOC1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is YFQMCDSADQUQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O6S/c1-11(15(33-2)16-22-7-13(21)8-23-16)36(31,32)28-20-27-26-17(12-5-4-6-35-9-12)29(20)14-18(30)24-10-25-19(14)34-3/h4-5,7-8,10-12,15H,6,9H2,1-3H3,(H,27,28)(H,24,25,30).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 538.97 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[5-(3,6-dihydro-2H-pyran-3-yl)-4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 145397238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).