[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C22H15F3N7O6P — CID 86305178

IUPAC[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESNc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H15F3N7O6P/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(33)31(21(32)34)10-38-39(35,36)37)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11/h1-9H,10H2,(H2,26,28,29)(H2,35,36,37)
InChIKeyWMOCIVRDMVLTAU-UHFFFAOYSA-N
MW561.37 g/mol
LogP2.22
Rot. Bonds5

About [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86305178) has the molecular formula C22H15F3N7O6P and a molecular weight of 561.37 g/mol. Its IUPAC name is [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86305178
Molecular FormulaC22H15F3N7O6P
Molecular Weight561.37 g/mol
Exact Mass561.08
IUPAC Name[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESNc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H15F3N7O6P/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(33)31(21(32)34)10-38-39(35,36)37)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11/h1-9H,10H2,(H2,26,28,29)(H2,35,36,37)
InChIKeyWMOCIVRDMVLTAU-UHFFFAOYSA-N
XLogP2.22
TPSA188.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86305178) is [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is Nc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is WMOCIVRDMVLTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N7O6P/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(33)31(21(32)34)10-38-39(35,36)37)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11/h1-9H,10H2,(H2,26,28,29)(H2,35,36,37).
What are the key properties of [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 561.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86305178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).