dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate

C26H29F4N3O7 — CID 138750673

About dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate

dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate (PubChem CID 138750673) has the molecular formula C26H29F4N3O7 and a molecular weight of 571.52 g/mol. Its IUPAC name is dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate
• PubChem CID: 138750673
• Molecular Formula: C26H29F4N3O7
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate
• SMILES: COC(=O)C(F)(C(=O)OC)c1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c1C1OCCO1
• InChI: InChI=1S/C26H29F4N3O7/c1-13(15-7-5-8-16(19(15)27)26(29,30)17-9-6-10-38-17)31-21-18(22-39-11-12-40-22)20(32-14(2)33-21)25(28,23(34)36-3)24(35)37-4/h5,7-8,13,17,22H,6,9-12H2,1-4H3,(H,31,32,33)/t13-,17+/m1/s1
• InChIKey: IHVNGUCNTYVANQ-DYVFJYSZSA-N
• XLogP: 3.92
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate?

The IUPAC name of dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate (CID 138750673) is dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate.

What is the SMILES notation for dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate?

The canonical SMILES for dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate is COC(=O)C(F)(C(=O)OC)c1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c1C1OCCO1.

What is the InChIKey of dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate?

The InChIKey is IHVNGUCNTYVANQ-DYVFJYSZSA-N. The full InChI is InChI=1S/C26H29F4N3O7/c1-13(15-7-5-8-16(19(15)27)26(29,30)17-9-6-10-38-17)31-21-18(22-39-11-12-40-22)20(32-14(2)33-21)25(28,23(34)36-3)24(35)37-4/h5,7-8,13,17,22H,6,9-12H2,1-4H3,(H,31,32,33)/t13-,17+/m1/s1.

What are the key properties of dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate?

dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate has a molecular weight of 571.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate is sourced from PubChem (CID 138750673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).