ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C24H30N6O6 — CID 41111274

About ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41111274) has the molecular formula C24H30N6O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 41111274
• Molecular Formula: C24H30N6O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.22
• IUPAC Name: ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C24H30N6O6/c1-5-36-22(32)18-19(15-13-16(33-2)20(35-4)17(14-15)34-3)27-24(28-21(18)31)30-11-9-29(10-12-30)23-25-7-6-8-26-23/h6-8,13-14,18-19H,5,9-12H2,1-4H3,(H,27,28,31)/t18-,19+/m1/s1
• InChIKey: JJBLFBXZRWWJMN-MOPGFXCFSA-N
• XLogP: 1.03
• TPSA: 127.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41111274) is ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JJBLFBXZRWWJMN-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H30N6O6/c1-5-36-22(32)18-19(15-13-16(33-2)20(35-4)17(14-15)34-3)27-24(28-21(18)31)30-11-9-29(10-12-30)23-25-7-6-8-26-23/h6-8,13-14,18-19H,5,9-12H2,1-4H3,(H,27,28,31)/t18-,19+/m1/s1.

What are the key properties of ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41111274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).