[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C18H20N4O5 — CID 30885920

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30885920) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

• Compound Name: [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
• PubChem CID: 30885920
• Molecular Formula: C18H20N4O5
• Molecular Weight: 372.38 g/mol
• Exact Mass: 372.14
• IUPAC Name: [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
• SMILES: C[C@H](OC(=O)CN(C)c1ncccn1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H20N4O5/c1-12(27-16(23)11-22(2)18-19-6-3-7-20-18)17(24)21-13-4-5-14-15(10-13)26-9-8-25-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,24)/t12-/m0/s1
• InChIKey: AXIHFPCJQBCADH-LBPRGKRZSA-N
• XLogP: 1.25
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.38
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30885920) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate is C[C@H](OC(=O)CN(C)c1ncccn1)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

The InChIKey is AXIHFPCJQBCADH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-12(27-16(23)11-22(2)18-19-6-3-7-20-18)17(24)21-13-4-5-14-15(10-13)26-9-8-25-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,24)/t12-/m0/s1.

What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 372.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30885920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).