[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate

C29H32N4O6 — CID 98263309

About [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate

[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 98263309) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate
• PubChem CID: 98263309
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate
• SMILES: CCCCCCn1nc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2)c2ccccc2c1=O
• InChI: InChI=1S/C29H32N4O6/c1-3-5-6-12-17-33-26(34)21-16-11-10-15-20(21)25(32-33)28(36)39-18-22-23(27(35)38-4-2)24(31-29(37)30-22)19-13-8-7-9-14-19/h7-11,13-16,24H,3-6,12,17-18H2,1-2H3,(H2,30,31,37)/t24-/m1/s1
• InChIKey: KAEZUTRLTFPHHG-XMMPIXPASA-N
• XLogP: 4.00
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate?

The IUPAC name of [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate (CID 98263309) is [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate.

What is the SMILES notation for [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate?

The canonical SMILES for [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2)c2ccccc2c1=O.

What is the InChIKey of [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate?

The InChIKey is KAEZUTRLTFPHHG-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32N4O6/c1-3-5-6-12-17-33-26(34)21-16-11-10-15-20(21)25(32-33)28(36)39-18-22-23(27(35)38-4-2)24(31-29(37)30-22)19-13-8-7-9-14-19/h7-11,13-16,24H,3-6,12,17-18H2,1-2H3,(H2,30,31,37)/t24-/m1/s1.

What are the key properties of [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate?

[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 98263309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).