tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate

C31H36N4O5 — CID 71073577

About tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71073577) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 71073577
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
• SMILES: CCn1c(NCCO)nc2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C31H36N4O5/c1-5-35-27(37)24-23(20-10-7-6-8-11-20)25(39-26(24)33-28(35)32-18-19-36)21-12-14-22(15-13-21)31(16-9-17-31)34-29(38)40-30(2,3)4/h6-8,10-15,36H,5,9,16-19H2,1-4H3,(H,32,33)(H,34,38)
• InChIKey: HSENJAZZCQUBAH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 118.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate (CID 71073577) is tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate is CCn1c(NCCO)nc2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O.

What is the InChIKey of tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is HSENJAZZCQUBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-5-35-27(37)24-23(20-10-7-6-8-11-20)25(39-26(24)33-28(35)32-18-19-36)21-12-14-22(15-13-21)31(16-9-17-31)34-29(38)40-30(2,3)4/h6-8,10-15,36H,5,9,16-19H2,1-4H3,(H,32,33)(H,34,38).

What are the key properties of tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71073577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).