4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H30F3N7O2 — CID 68805624

About 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68805624) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68805624
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(-n3c(C)c4cnc(NC)nc4nc3=O)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H30F3N7O2/c1-6-37(7-2)15-19-10-9-18(12-22(19)28(29,30)31)25(39)34-20-11-8-16(3)23(13-20)38-17(4)21-14-33-26(32-5)35-24(21)36-27(38)40/h8-14H,6-7,15H2,1-5H3,(H,34,39)(H,32,35,36,40)
• InChIKey: RLNFCADYTWQQNT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 68805624) is 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is CCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(-n3c(C)c4cnc(NC)nc4nc3=O)c2)cc1C(F)(F)F.

What is the InChIKey of 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RLNFCADYTWQQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-6-37(7-2)15-19-10-9-18(12-22(19)28(29,30)31)25(39)34-20-11-8-16(3)23(13-20)38-17(4)21-14-33-26(32-5)35-24(21)36-27(38)40/h8-14H,6-7,15H2,1-5H3,(H,34,39)(H,32,35,36,40).

What are the key properties of 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 553.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68805624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).