3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

C29H29F3N8O3 — CID 59711910

About 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 59711910) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 59711910
• Molecular Formula: C29H29F3N8O3
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.23
• IUPAC Name: 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CCNc1ncc2c(n1)N(CC)C(=O)N(c1cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(C(F)(F)F)c3)c1)C2
• InChI: InChI=1S/C29H29F3N8O3/c1-5-33-27-35-15-19-16-40(28(42)38(6-2)25(19)37-27)21-11-18(12-22(14-21)43-4)26(41)36-20-7-8-24(23(13-20)29(30,31)32)39-10-9-34-17(39)3/h7-15H,5-6,16H2,1-4H3,(H,36,41)(H,33,35,37)
• InChIKey: PTWYIECDHHOTPQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 59711910) is 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is CCNc1ncc2c(n1)N(CC)C(=O)N(c1cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(C(F)(F)F)c3)c1)C2.

What is the InChIKey of 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is PTWYIECDHHOTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c1-5-33-27-35-15-19-16-40(28(42)38(6-2)25(19)37-27)21-11-18(12-22(14-21)43-4)26(41)36-20-7-8-24(23(13-20)29(30,31)32)39-10-9-34-17(39)3/h7-15H,5-6,16H2,1-4H3,(H,36,41)(H,33,35,37).

What are the key properties of 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-7-(ethylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59711910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).