[(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate

C21H21ClN4O5 — CID 171409945

IUPAC[(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate
SMILESCOC[C@@H](C)OC(=O)c1cc(Cl)cc2cc(CNC(=O)/C(=C/N)c3ncccn3)oc12
InChIInChI=1S/C21H21ClN4O5/c1-12(11-29-2)30-21(28)16-8-14(22)6-13-7-15(31-18(13)16)10-26-20(27)17(9-23)19-24-4-3-5-25-19/h3-9,12H,10-11,23H2,1-2H3,(H,26,27)/b17-9+/t12-/m1/s1
InChIKeyOGKZHFDLXWCPMM-UDPFGDFPSA-N
MW444.88 g/mol
LogP2.68
Rot. Bonds8

About [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate

[(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate (PubChem CID 171409945) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate
PubChem CID171409945
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name[(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate
SMILESCOC[C@@H](C)OC(=O)c1cc(Cl)cc2cc(CNC(=O)/C(=C/N)c3ncccn3)oc12
InChIInChI=1S/C21H21ClN4O5/c1-12(11-29-2)30-21(28)16-8-14(22)6-13-7-15(31-18(13)16)10-26-20(27)17(9-23)19-24-4-3-5-25-19/h3-9,12H,10-11,23H2,1-2H3,(H,26,27)/b17-9+/t12-/m1/s1
InChIKeyOGKZHFDLXWCPMM-UDPFGDFPSA-N
XLogP2.68
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate?
The IUPAC name of [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate (CID 171409945) is [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate.
What is the SMILES notation for [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate?
The canonical SMILES for [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate is COC[C@@H](C)OC(=O)c1cc(Cl)cc2cc(CNC(=O)/C(=C/N)c3ncccn3)oc12.
What is the InChIKey of [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate?
The InChIKey is OGKZHFDLXWCPMM-UDPFGDFPSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-12(11-29-2)30-21(28)16-8-14(22)6-13-7-15(31-18(13)16)10-26-20(27)17(9-23)19-24-4-3-5-25-19/h3-9,12H,10-11,23H2,1-2H3,(H,26,27)/b17-9+/t12-/m1/s1.
What are the key properties of [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate?
[(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate has a molecular weight of 444.88 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 171409945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).