1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H24FN3O5 — CID 68851796

About 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68851796) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 68851796
• Molecular Formula: C29H24FN3O5
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC(OC(=O)C1=C(CCc2ccc3c(c2)OCO3)NC(=O)NC1c1cccc(F)c1)c1cccc(C#N)c1
• InChI: InChI=1S/C29H24FN3O5/c1-17(20-5-2-4-19(12-20)15-31)38-28(34)26-23(10-8-18-9-11-24-25(13-18)37-16-36-24)32-29(35)33-27(26)21-6-3-7-22(30)14-21/h2-7,9,11-14,17,27H,8,10,16H2,1H3,(H2,32,33,35)
• InChIKey: CURZNXCAYIIIGO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68851796) is 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC(OC(=O)C1=C(CCc2ccc3c(c2)OCO3)NC(=O)NC1c1cccc(F)c1)c1cccc(C#N)c1.

What is the InChIKey of 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is CURZNXCAYIIIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5/c1-17(20-5-2-4-19(12-20)15-31)38-28(34)26-23(10-8-18-9-11-24-25(13-18)37-16-36-24)32-29(35)33-27(26)21-6-3-7-22(30)14-21/h2-7,9,11-14,17,27H,8,10,16H2,1H3,(H2,32,33,35).

What are the key properties of 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)ethyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68851796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).