6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C27H22F4N4O — CID 24914383

About 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24914383) has the molecular formula C27H22F4N4O and a molecular weight of 494.49 g/mol. Its IUPAC name is 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24914383
• Molecular Formula: C27H22F4N4O
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.17
• IUPAC Name: 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: COc1ccc(F)cc1-c1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)ncc3C2)cn1
• InChI: InChI=1S/C27H22F4N4O/c1-36-25-9-7-21(28)12-22(25)24-8-2-17(13-32-24)15-35-11-10-23-19(16-35)14-33-26(34-23)18-3-5-20(6-4-18)27(29,30)31/h2-9,12-14H,10-11,15-16H2,1H3
• InChIKey: AJDXDRFQHRCLBS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 51.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24914383) is 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ccc(F)cc1-c1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)ncc3C2)cn1.

What is the InChIKey of 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is AJDXDRFQHRCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O/c1-36-25-9-7-21(28)12-22(25)24-8-2-17(13-32-24)15-35-11-10-23-19(16-35)14-33-26(34-23)18-3-5-20(6-4-18)27(29,30)31/h2-9,12-14H,10-11,15-16H2,1H3.

What are the key properties of 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 494.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24914383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).