2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone

C26H30ClF3N6O — CID 162763029

About 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone

2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone (PubChem CID 162763029) has the molecular formula C26H30ClF3N6O and a molecular weight of 535.01 g/mol. Its IUPAC name is 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone
• PubChem CID: 162763029
• Molecular Formula: C26H30ClF3N6O
• Molecular Weight: 535.01 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone
• SMILES: CC(=O)N1CCNc2ncccc21.CCCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC
• InChI: InChI=1S/C17H19ClF3N3.C9H11N3O/c1-3-6-13-11(4-2)16(24-17(18)23-13)22-9-10-7-5-8-12(14(10)19)15(20)21;1-7(13)12-6-5-11-9-8(12)3-2-4-10-9/h5,7-8,15H,3-4,6,9H2,1-2H3,(H,22,23,24);2-4H,5-6H2,1H3,(H,10,11)
• InChIKey: VYQHKXCQHYYUCA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.01
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone?

The IUPAC name of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone (CID 162763029) is 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone.

What is the SMILES notation for 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone?

The canonical SMILES for 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone is CC(=O)N1CCNc2ncccc21.CCCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC.

What is the InChIKey of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone?

The InChIKey is VYQHKXCQHYYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3.C9H11N3O/c1-3-6-13-11(4-2)16(24-17(18)23-13)22-9-10-7-5-8-12(14(10)19)15(20)21;1-7(13)12-6-5-11-9-8(12)3-2-4-10-9/h5,7-8,15H,3-4,6,9H2,1-2H3,(H,22,23,24);2-4H,5-6H2,1H3,(H,10,11).

What are the key properties of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone?

2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone has a molecular weight of 535.01 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone is sourced from PubChem (CID 162763029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).