ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate

C27H37N5O6 — CID 154697872

About ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate

ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate (PubChem CID 154697872) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate
• PubChem CID: 154697872
• Molecular Formula: C27H37N5O6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1NCCC(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H37N5O6/c1-9-36-21(33)18-15-29-23(30-16-10-11-17-19(14-16)27(7,8)37-22(17)34)31-20(18)28-13-12-26(5,6)32-24(35)38-25(2,3)4/h10-11,14-15H,9,12-13H2,1-8H3,(H,32,35)(H2,28,29,30,31)
• InChIKey: AQDFZHKSPUONRF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate (CID 154697872) is ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1NCCC(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate?

The InChIKey is AQDFZHKSPUONRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-9-36-21(33)18-15-29-23(30-16-10-11-17-19(14-16)27(7,8)37-22(17)34)31-20(18)28-13-12-26(5,6)32-24(35)38-25(2,3)4/h10-11,14-15H,9,12-13H2,1-8H3,(H,32,35)(H2,28,29,30,31).

What are the key properties of ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate?

ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 154697872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).