[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate

C19H15ClF4N5O6P — CID 178034819

About [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate

[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate (PubChem CID 178034819) has the molecular formula C19H15ClF4N5O6P and a molecular weight of 551.78 g/mol. Its IUPAC name is [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 178034819
• Molecular Formula: C19H15ClF4N5O6P
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.04
• IUPAC Name: [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
• SMILES: O=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1COP(=O)(O)O
• InChI: InChI=1S/C19H15ClF4N5O6P/c20-16-14(6-27-29(18(16)30)9-34-36(31,32)33)28-4-3-11-13(7-28)25-8-26-17(11)35-15-2-1-10(21)5-12(15)19(22,23)24/h1-2,5-6,8H,3-4,7,9H2,(H2,31,32,33)
• InChIKey: UGKSQALXHAZKSY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate (CID 178034819) is [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate is O=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1COP(=O)(O)O.

What is the InChIKey of [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

The InChIKey is UGKSQALXHAZKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N5O6P/c20-16-14(6-27-29(18(16)30)9-34-36(31,32)33)28-4-3-11-13(7-28)25-8-26-17(11)35-15-2-1-10(21)5-12(15)19(22,23)24/h1-2,5-6,8H,3-4,7,9H2,(H2,31,32,33).

What are the key properties of [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate has a molecular weight of 551.78 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 178034819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).