1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C20H23Cl2FN4O4Si — CID 156678349

About 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 156678349) has the molecular formula C20H23Cl2FN4O4Si and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 156678349
• Molecular Formula: C20H23Cl2FN4O4Si
• Molecular Weight: 501.42 g/mol
• Exact Mass: 500.08
• IUPAC Name: 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)(C)[Si](C)(C)OCCOc1ccnc(Cl)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C20H23Cl2FN4O4Si/c1-20(2,3)32(4,5)31-9-8-30-13-6-7-24-16(22)14(13)27-17-11(18(28)26-19(27)29)10-12(23)15(21)25-17/h6-7,10H,8-9H2,1-5H3,(H,26,28,29)
• InChIKey: UIRFHIWRPLTBFX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 156678349) is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OCCOc1ccnc(Cl)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.

What is the InChIKey of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is UIRFHIWRPLTBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN4O4Si/c1-20(2,3)32(4,5)31-9-8-30-13-6-7-24-16(22)14(13)27-17-11(18(28)26-19(27)29)10-12(23)15(21)25-17/h6-7,10H,8-9H2,1-5H3,(H,26,28,29).

What are the key properties of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?

1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 501.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156678349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).