2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C22H23F6N5O3 — CID 154891942

About 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 154891942) has the molecular formula C22H23F6N5O3 and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154891942
• Molecular Formula: C22H23F6N5O3
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nn(C)cc1CN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O.C2HF3O2/c1-12-17(20(21,22)23)24-18(25-19(12)29)15-7-5-14(6-8-15)9-27(3)10-16-11-28(4)26-13(16)2;3-2(4,5)1(6)7/h5-8,11H,9-10H2,1-4H3,(H,24,25,29);(H,6,7)
• InChIKey: REEPXMGQUFKOPM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 154891942) is 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is Cc1nn(C)cc1CN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is REEPXMGQUFKOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O.C2HF3O2/c1-12-17(20(21,22)23)24-18(25-19(12)29)15-7-5-14(6-8-15)9-27(3)10-16-11-28(4)26-13(16)2;3-2(4,5)1(6)7/h5-8,11H,9-10H2,1-4H3,(H,24,25,29);(H,6,7).

What are the key properties of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?

2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 519.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).