ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H32N4O3 — CID 95184108

About ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184108) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95184108
• Molecular Formula: C23H32N4O3
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.25
• IUPAC Name: ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(CC)cc3)NC(=O)N2)CC1
• InChI: InChI=1S/C23H32N4O3/c1-4-11-26-12-14-27(15-13-26)16-19-20(22(28)30-6-3)21(25-23(29)24-19)18-9-7-17(5-2)8-10-18/h4,7-10,21H,1,5-6,11-16H2,2-3H3,(H2,24,25,29)/t21-/m1/s1
• InChIKey: BJTQIYDZDLBKCO-OAQYLSRUSA-N
• XLogP: 2.22
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184108) is ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(CC)cc3)NC(=O)N2)CC1.

What is the InChIKey of ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is BJTQIYDZDLBKCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-11-26-12-14-27(15-13-26)16-19-20(22(28)30-6-3)21(25-23(29)24-19)18-9-7-17(5-2)8-10-18/h4,7-10,21H,1,5-6,11-16H2,2-3H3,(H2,24,25,29)/t21-/m1/s1.

What are the key properties of ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).