9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C88H51F12N27O10 — CID 160898359

About 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 160898359) has the molecular formula C88H51F12N27O10 and a molecular weight of 1874.53 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 160898359
• Molecular Formula: C88H51F12N27O10
• Molecular Weight: 1874.53 g/mol
• Exact Mass: 1873.41
• IUPAC Name: 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: Cn1c(=O)c2cnc3ccc(-c4cnc(N)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O.Nc1ncc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(CO)nc3)nc12.[C-]#[N+]c1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
• InChI: InChI=1S/C22H14F3N7O3.C22H14F3N7O2.C22H10F3N7O2.C22H13F3N6O3/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(34)31(10-33)21(32)35)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11;1-31-19(33)14-10-27-16-6-5-15(11-8-28-20(26)29-9-11)30-17(16)18(14)32(21(31)34)13-4-2-3-12(7-13)22(23,24)25;1-26-20-28-8-11(9-29-20)15-5-6-16-17(30-15)18-14(10-27-16)19(33)31-21(34)32(18)13-4-2-3-12(7-13)22(23,24)25;23-22(24,25)12-2-1-3-13(6-12)31-19-14(20(33)30-21(31)34)9-26-16-5-4-15(29-18(16)19)11-7-27-17(10-32)28-8-11/h1-9,33H,10H2,(H2,26,28,29);2-10H,1H3,(H2,26,28,29);2-10H,(H,31,33,34);1-9,32H,10H2,(H,30,33,34)
• InChIKey: SPEFCUSBOBPESZ-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 500.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 10
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1874.53
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 160898359) is 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cn1c(=O)c2cnc3ccc(-c4cnc(N)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O.Nc1ncc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(CO)nc3)nc12.[C-]#[N+]c1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.

What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is SPEFCUSBOBPESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N7O3.C22H14F3N7O2.C22H10F3N7O2.C22H13F3N6O3/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(34)31(10-33)21(32)35)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11;1-31-19(33)14-10-27-16-6-5-15(11-8-28-20(26)29-9-11)30-17(16)18(14)32(21(31)34)13-4-2-3-12(7-13)22(23,24)25;1-26-20-28-8-11(9-29-20)15-5-6-16-17(30-15)18-14(10-27-16)19(33)31-21(34)32(18)13-4-2-3-12(7-13)22(23,24)25;23-22(24,25)12-2-1-3-13(6-12)31-19-14(20(33)30-21(31)34)9-26-16-5-4-15(29-18(16)19)11-7-27-17(10-32)28-8-11/h1-9,33H,10H2,(H2,26,28,29);2-10H,1H3,(H2,26,28,29);2-10H,(H,31,33,34);1-9,32H,10H2,(H,30,33,34).

What are the key properties of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 1874.53 g/mol, XLogP of 11.03, 10 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(2-isocyanopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 160898359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).