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

C28H27F3N8O3 — CID 59711905

About 3-[1-ethyl-7-(methylamino)-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-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 59711905) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 3-[1-ethyl-7-(methylamino)-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-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 59711905
• Molecular Formula: C28H27F3N8O3
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.22
• IUPAC Name: 3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(C(F)(F)F)c3)c2)Cc2cnc(NC)nc21
• InChI: InChI=1S/C28H27F3N8O3/c1-5-37-24-18(14-34-26(32-3)36-24)15-39(27(37)41)20-10-17(11-21(13-20)42-4)25(40)35-19-6-7-23(22(12-19)28(29,30)31)38-9-8-33-16(38)2/h6-14H,5,15H2,1-4H3,(H,35,40)(H,32,34,36)
• InChIKey: QUTRYOUBJAVPDM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-7-(methylamino)-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-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 59711905) is 3-[1-ethyl-7-(methylamino)-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-(methylamino)-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-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is CCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(C(F)(F)F)c3)c2)Cc2cnc(NC)nc21.

What is the InChIKey of 3-[1-ethyl-7-(methylamino)-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 QUTRYOUBJAVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O3/c1-5-37-24-18(14-34-26(32-3)36-24)15-39(27(37)41)20-10-17(11-21(13-20)42-4)25(40)35-19-6-7-23(22(12-19)28(29,30)31)38-9-8-33-16(38)2/h6-14H,5,15H2,1-4H3,(H,35,40)(H,32,34,36).

What are the key properties of 3-[1-ethyl-7-(methylamino)-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-(methylamino)-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 580.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-7-(methylamino)-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 59711905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).