ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

C29H32N4O6 — CID 139576436

About ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (PubChem CID 139576436) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
• PubChem CID: 139576436
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)COC2
• InChI: InChI=1S/C29H32N4O6/c1-5-38-24(34)14-19-10-6-7-12-22(19)32-27(35)26-31-23-17-37-16-21(23)25(33-26)20-11-8-9-18(13-20)15-30-28(36)39-29(2,3)4/h6-13H,5,14-17H2,1-4H3,(H,30,36)(H,32,35)
• InChIKey: PMRBPWSCEIPUER-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (CID 139576436) is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)COC2.

What is the InChIKey of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?

The InChIKey is PMRBPWSCEIPUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-5-38-24(34)14-19-10-6-7-12-22(19)32-27(35)26-31-23-17-37-16-21(23)25(33-26)20-11-8-9-18(13-20)15-30-28(36)39-29(2,3)4/h6-13H,5,14-17H2,1-4H3,(H,30,36)(H,32,35).

What are the key properties of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?

ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 532.60 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139576436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).