tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate

C22H25N3O4 — CID 139560165

IUPACtert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESC=C(OCC)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2n1
InChIInChI=1S/C22H25N3O4/c1-6-27-14(2)20-24-17-10-11-28-19(17)18(25-20)16-9-7-8-15(12-16)13-23-21(26)29-22(3,4)5/h7-12H,2,6,13H2,1,3-5H3,(H,23,26)
InChIKeySMLQDABXQHGRKK-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 139560165) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID139560165
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nametert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESC=C(OCC)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2n1
InChIInChI=1S/C22H25N3O4/c1-6-27-14(2)20-24-17-10-11-28-19(17)18(25-20)16-9-7-8-15(12-16)13-23-21(26)29-22(3,4)5/h7-12H,2,6,13H2,1,3-5H3,(H,23,26)
InChIKeySMLQDABXQHGRKK-UHFFFAOYSA-N
XLogP4.92
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 139560165) is tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate is C=C(OCC)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2n1.
What is the InChIKey of tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is SMLQDABXQHGRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-6-27-14(2)20-24-17-10-11-28-19(17)18(25-20)16-9-7-8-15(12-16)13-23-21(26)29-22(3,4)5/h7-12H,2,6,13H2,1,3-5H3,(H,23,26).
What are the key properties of tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-(1-ethoxyethenyl)furo[3,2-d]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 139560165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).