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

C27H22ClFN2O5 — CID 68848623

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

(3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68848623) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 68848623
• Molecular Formula: C27H22ClFN2O5
• Molecular Weight: 508.93 g/mol
• Exact Mass: 508.12
• IUPAC Name: (3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: O=C1NC(CCc2ccc3c(c2)OCO3)=C(C(=O)OCc2cccc(Cl)c2)C(c2cccc(F)c2)N1
• InChI: InChI=1S/C27H22ClFN2O5/c28-19-5-1-3-17(11-19)14-34-26(32)24-21(9-7-16-8-10-22-23(12-16)36-15-35-22)30-27(33)31-25(24)18-4-2-6-20(29)13-18/h1-6,8,10-13,25H,7,9,14-15H2,(H2,30,31,33)
• InChIKey: WYKPTOMIFASBQP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.93
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68848623) is (3-chlorophenyl)methyl 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 (3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is O=C1NC(CCc2ccc3c(c2)OCO3)=C(C(=O)OCc2cccc(Cl)c2)C(c2cccc(F)c2)N1.

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

The InChIKey is WYKPTOMIFASBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c28-19-5-1-3-17(11-19)14-34-26(32)24-21(9-7-16-8-10-22-23(12-16)36-15-35-22)30-27(33)31-25(24)18-4-2-6-20(29)13-18/h1-6,8,10-13,25H,7,9,14-15H2,(H2,30,31,33).

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

(3-chlorophenyl)methyl 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 508.93 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl 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 68848623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).