methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate

C22H26F3N3O5 — CID 138750516

About methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate

methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate (PubChem CID 138750516) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate
• PubChem CID: 138750516
• Molecular Formula: C22H26F3N3O5
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.18
• IUPAC Name: methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate
• SMILES: COC(=O)Cc1ncnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c1C1OCCO1
• InChI: InChI=1S/C22H26F3N3O5/c1-12(13-6-5-7-14(18(13)23)22(24,25)21(2,3)30)28-19-17(20-32-8-9-33-20)15(26-11-27-19)10-16(29)31-4/h5-7,11-12,20,30H,8-10H2,1-4H3,(H,26,27,28)/t12-/m1/s1
• InChIKey: CRSLWIVWVMQKHD-GFCCVEGCSA-N
• XLogP: 3.41
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate (CID 138750516) is methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate is COC(=O)Cc1ncnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c1C1OCCO1.

What is the InChIKey of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate?

The InChIKey is CRSLWIVWVMQKHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H26F3N3O5/c1-12(13-6-5-7-14(18(13)23)22(24,25)21(2,3)30)28-19-17(20-32-8-9-33-20)15(26-11-27-19)10-16(29)31-4/h5-7,11-12,20,30H,8-10H2,1-4H3,(H,26,27,28)/t12-/m1/s1.

What are the key properties of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate?

methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate has a molecular weight of 469.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate is sourced from PubChem (CID 138750516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).