1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H23F3N6O — CID 67355830

About 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67355830) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 67355830
• Molecular Formula: C23H23F3N6O
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.19
• IUPAC Name: 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CNc1ncc2c(n1)CCN(c1cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc1C)C2
• InChI: InChI=1S/C23H23F3N6O/c1-14-6-7-18(30-22(33)29-17-5-3-4-16(10-17)23(24,25)26)11-20(14)32-9-8-19-15(13-32)12-28-21(27-2)31-19/h3-7,10-12H,8-9,13H2,1-2H3,(H,27,28,31)(H2,29,30,33)
• InChIKey: DRPFNYQNEPLUOA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67355830) is 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1ncc2c(n1)CCN(c1cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc1C)C2.

What is the InChIKey of 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is DRPFNYQNEPLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14-6-7-18(30-22(33)29-17-5-3-4-16(10-17)23(24,25)26)11-20(14)32-9-8-19-15(13-32)12-28-21(27-2)31-19/h3-7,10-12H,8-9,13H2,1-2H3,(H,27,28,31)(H2,29,30,33).

What are the key properties of 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 456.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67355830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).