[5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite

C22H21F3N3O8P — CID 142312190

About [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite

[5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (PubChem CID 142312190) has the molecular formula C22H21F3N3O8P and a molecular weight of 543.39 g/mol. Its IUPAC name is [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
• PubChem CID: 142312190
• Molecular Formula: C22H21F3N3O8P
• Molecular Weight: 543.39 g/mol
• Exact Mass: 543.10
• IUPAC Name: [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
• SMILES: O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C22H21F3N3O8P/c23-22(24,25)14-3-1-12(2-4-14)13-5-7-26-15(9-13)10-28-17(29)6-8-27(21(28)32)20-19(31)18(30)16(36-20)11-35-37(33)34/h1-9,16,18-20,30-31,33-34H,10-11H2
• InChIKey: VCIFAQAXMVQMJO-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 156.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The IUPAC name of [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite (CID 142312190) is [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite.

What is the SMILES notation for [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The canonical SMILES for [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite is O=c1ccn(C2OC(COP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1.

What is the InChIKey of [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

The InChIKey is VCIFAQAXMVQMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N3O8P/c23-22(24,25)14-3-1-12(2-4-14)13-5-7-26-15(9-13)10-28-17(29)6-8-27(21(28)32)20-19(31)18(30)16(36-20)11-35-37(33)34/h1-9,16,18-20,30-31,33-34H,10-11H2.

What are the key properties of [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite?

[5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite has a molecular weight of 543.39 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 142312190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).