4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O — CID 158459326

About 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158459326) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158459326
• Molecular Formula: C29H27F3N6O
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(Cc2ncc3c(n2)N(C)CN(c2cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
• InChI: InChI=1S/C29H27F3N6O/c1-18-7-10-21(28(39)35-24-6-4-5-23(13-24)29(30,31)32)12-25(18)38-16-22-15-34-26(36-27(22)37(3)17-38)11-20-9-8-19(2)33-14-20/h4-10,12-15H,11,16-17H2,1-3H3,(H,35,39)
• InChIKey: HEYYBPHGLYOUGS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 158459326) is 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Cc2ncc3c(n2)N(C)CN(c2cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc2C)C3)cn1.

What is the InChIKey of 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is HEYYBPHGLYOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-18-7-10-21(28(39)35-24-6-4-5-23(13-24)29(30,31)32)12-25(18)38-16-22-15-34-26(36-27(22)37(3)17-38)11-20-9-8-19(2)33-14-20/h4-10,12-15H,11,16-17H2,1-3H3,(H,35,39).

What are the key properties of 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 532.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158459326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).