ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate

C21H23N3O5 — CID 139560375

IUPACethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2n1
InChIInChI=1S/C21H23N3O5/c1-5-27-19(25)18-23-15-9-10-28-17(15)16(24-18)14-8-6-7-13(11-14)12-22-20(26)29-21(2,3)4/h6-11H,5,12H2,1-4H3,(H,22,26)
InChIKeyULMBYAQFYZUMTE-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.09
Rot. Bonds5

About ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate

ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate (PubChem CID 139560375) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate
PubChem CID139560375
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2n1
InChIInChI=1S/C21H23N3O5/c1-5-27-19(25)18-23-15-9-10-28-17(15)16(24-18)14-8-6-7-13(11-14)12-22-20(26)29-21(2,3)4/h6-11H,5,12H2,1-4H3,(H,22,26)
InChIKeyULMBYAQFYZUMTE-UHFFFAOYSA-N
XLogP4.09
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate (CID 139560375) is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2n1.
What is the InChIKey of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate?
The InChIKey is ULMBYAQFYZUMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-5-27-19(25)18-23-15-9-10-28-17(15)16(24-18)14-8-6-7-13(11-14)12-22-20(26)29-21(2,3)4/h6-11H,5,12H2,1-4H3,(H,22,26).
What are the key properties of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate?
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 139560375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).