ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate

C20H31N3O7 — CID 164908159

IUPACethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1OC
InChIInChI=1S/C20H31N3O7/c1-9-28-14(24)11-10-13-12-21-16(22-15(13)27-8)23(17(25)29-19(2,3)4)18(26)30-20(5,6)7/h12H,9-11H2,1-8H3
InChIKeyJEIABDKJGYKEJD-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.66
Rot. Bonds6

About ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate

ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate (PubChem CID 164908159) has the molecular formula C20H31N3O7 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate
PubChem CID164908159
Molecular FormulaC20H31N3O7
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC Nameethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1OC
InChIInChI=1S/C20H31N3O7/c1-9-28-14(24)11-10-13-12-21-16(22-15(13)27-8)23(17(25)29-19(2,3)4)18(26)30-20(5,6)7/h12H,9-11H2,1-8H3
InChIKeyJEIABDKJGYKEJD-UHFFFAOYSA-N
XLogP3.66
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate (CID 164908159) is ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate is CCOC(=O)CCc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1OC.
What is the InChIKey of ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate?
The InChIKey is JEIABDKJGYKEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O7/c1-9-28-14(24)11-10-13-12-21-16(22-15(13)27-8)23(17(25)29-19(2,3)4)18(26)30-20(5,6)7/h12H,9-11H2,1-8H3.
What are the key properties of ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate?
ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate has a molecular weight of 425.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate is sourced from PubChem (CID 164908159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).