1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one

C24H31Cl2FN4O3Si — CID 156678402

About 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one

1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 156678402) has the molecular formula C24H31Cl2FN4O3Si and a molecular weight of 541.53 g/mol. Its IUPAC name is 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 156678402
• Molecular Formula: C24H31Cl2FN4O3Si
• Molecular Weight: 541.53 g/mol
• Exact Mass: 540.15
• IUPAC Name: 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one
• SMILES: CC(C)c1nccc(OCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C24H31Cl2FN4O3Si/c1-14(2)18-19(31-22-15(20(25)30-23(31)32)13-16(27)21(26)29-22)17(9-10-28-18)33-11-8-12-34-35(6,7)24(3,4)5/h9-10,13-14H,8,11-12H2,1-7H3
• InChIKey: NFZOJWNMMPTDNU-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 156678402) is 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one is CC(C)c1nccc(OCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)nc21.

What is the InChIKey of 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The InChIKey is NFZOJWNMMPTDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2FN4O3Si/c1-14(2)18-19(31-22-15(20(25)30-23(31)32)13-16(27)21(26)29-22)17(9-10-28-18)33-11-8-12-34-35(6,7)24(3,4)5/h9-10,13-14H,8,11-12H2,1-7H3.

What are the key properties of 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 541.53 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156678402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).