1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O6 — CID 118746693

About 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746693) has the molecular formula C22H27F6N5O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746693
• Molecular Formula: C22H27F6N5O6
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.19
• IUPAC Name: 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cnc2c1C(COCC1CCOCC1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N5O2.2C2HF3O2/c1-22-13-21-16-10-23(18-19-5-2-6-20-18)9-15(17(16)22)12-25-11-14-3-7-24-8-4-14;2*3-2(4,5)1(6)7/h2,5-6,13-15H,3-4,7-12H2,1H3;2*(H,6,7)
• InChIKey: BHVZAYQUCTZGKP-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746693) is 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cnc2c1C(COCC1CCOCC1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BHVZAYQUCTZGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.2C2HF3O2/c1-22-13-21-16-10-23(18-19-5-2-6-20-18)9-15(17(16)22)12-25-11-14-3-7-24-8-4-14;2*3-2(4,5)1(6)7/h2,5-6,13-15H,3-4,7-12H2,1H3;2*(H,6,7).

What are the key properties of 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).