5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one

C20H25ClN8O4S — CID 155052354

About 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one

5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (PubChem CID 155052354) has the molecular formula C20H25ClN8O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
• PubChem CID: 155052354
• Molecular Formula: C20H25ClN8O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.14
• IUPAC Name: 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
• SMILES: COC/C=C\Cc1nnc(NSC(C)C(OC)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O
• InChI: InChI=1S/C20H25ClN8O4S/c1-12(16(32-3)17-22-9-13(21)10-23-17)34-28-20-27-26-14(7-5-6-8-31-2)29(20)15-18(30)24-11-25-19(15)33-4/h5-6,9-12,16H,7-8H2,1-4H3,(H,27,28)(H,24,25,30)/b6-5-
• InChIKey: UZIVQQLDQDZQPF-WAYWQWQTSA-N
• XLogP: 2.38
• TPSA: 141.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

The IUPAC name of 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (CID 155052354) is 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

The canonical SMILES for 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is COC/C=C\Cc1nnc(NSC(C)C(OC)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O.

What is the InChIKey of 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

The InChIKey is UZIVQQLDQDZQPF-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H25ClN8O4S/c1-12(16(32-3)17-22-9-13(21)10-23-17)34-28-20-27-26-14(7-5-6-8-31-2)29(20)15-18(30)24-11-25-19(15)33-4/h5-6,9-12,16H,7-8H2,1-4H3,(H,27,28)(H,24,25,30)/b6-5-.

What are the key properties of 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?

5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one has a molecular weight of 508.99 g/mol, XLogP of 2.38, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 155052354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).