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

C24H31Cl3N6O8 — CID 72722986

IUPACethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate
SMILESCCOC(=O)CCCN(C(=O)NC(=O)C(Cl)(Cl)Cl)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1C#N
InChIInChI=1S/C24H31Cl3N6O8/c1-8-39-15(34)10-9-11-32(19(36)31-17(35)24(25,26)27)16-14(12-28)13-29-18(30-16)33(20(37)40-22(2,3)4)21(38)41-23(5,6)7/h13H,8-11H2,1-7H3,(H,31,35,36)
InChIKeyNMMJJURJDAVMON-UHFFFAOYSA-N
MW637.91 g/mol
LogP4.78
Rot. Bonds7

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

ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate (PubChem CID 72722986) has the molecular formula C24H31Cl3N6O8 and a molecular weight of 637.91 g/mol. Its IUPAC name is ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate
PubChem CID72722986
Molecular FormulaC24H31Cl3N6O8
Molecular Weight637.91 g/mol
Exact Mass636.13
IUPAC Nameethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate
SMILESCCOC(=O)CCCN(C(=O)NC(=O)C(Cl)(Cl)Cl)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1C#N
InChIInChI=1S/C24H31Cl3N6O8/c1-8-39-15(34)10-9-11-32(19(36)31-17(35)24(25,26)27)16-14(12-28)13-29-18(30-16)33(20(37)40-22(2,3)4)21(38)41-23(5,6)7/h13H,8-11H2,1-7H3,(H,31,35,36)
InChIKeyNMMJJURJDAVMON-UHFFFAOYSA-N
XLogP4.78
TPSA181.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate (CID 72722986) is ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate is CCOC(=O)CCCN(C(=O)NC(=O)C(Cl)(Cl)Cl)c1nc(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]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate?
The InChIKey is NMMJJURJDAVMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl3N6O8/c1-8-39-15(34)10-9-11-32(19(36)31-17(35)24(25,26)27)16-14(12-28)13-29-18(30-16)33(20(37)40-22(2,3)4)21(38)41-23(5,6)7/h13H,8-11H2,1-7H3,(H,31,35,36).
What are the key properties of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate?
ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanopyrimidin-4-yl]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate has a molecular weight of 637.91 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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]-[(2,2,2-trichloroacetyl)carbamoyl]amino]butanoate is sourced from PubChem (CID 72722986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).