ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate

C21H31N5O6 — CID 72722985

IUPACethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1C#N
InChIInChI=1S/C21H31N5O6/c1-8-30-15(27)10-9-11-23-16-14(12-22)13-24-17(25-16)26(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h13H,8-11H2,1-7H3,(H,23,24,25)
InChIKeyMLXBGPZZKUHVOY-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.78
Rot. Bonds7

About ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate

ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate (PubChem CID 72722985) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate
PubChem CID72722985
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Nameethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1C#N
InChIInChI=1S/C21H31N5O6/c1-8-30-15(27)10-9-11-23-16-14(12-22)13-24-17(25-16)26(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h13H,8-11H2,1-7H3,(H,23,24,25)
InChIKeyMLXBGPZZKUHVOY-UHFFFAOYSA-N
XLogP3.78
TPSA143.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate (CID 72722985) is ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate is CCOC(=O)CCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1C#N.
What is the InChIKey of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate?
The InChIKey is MLXBGPZZKUHVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-8-30-15(27)10-9-11-23-16-14(12-22)13-24-17(25-16)26(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h13H,8-11H2,1-7H3,(H,23,24,25).
What are the key properties of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate?
ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate has a molecular weight of 449.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 72722985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).