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

C27H23ClF2N2O4 — CID 68850007

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

(3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68850007) has the molecular formula C27H23ClF2N2O4 and a molecular weight of 512.94 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 68850007
• Molecular Formula: C27H23ClF2N2O4
• Molecular Weight: 512.94 g/mol
• Exact Mass: 512.13
• IUPAC Name: (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1cccc(C2NC(=O)NC(CCc3cccc(Cl)c3)=C2C(=O)OCc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C27H23ClF2N2O4/c1-35-22-7-3-5-18(13-22)25-24(26(33)36-15-17-11-20(29)14-21(30)12-17)23(31-27(34)32-25)9-8-16-4-2-6-19(28)10-16/h2-7,10-14,25H,8-9,15H2,1H3,(H2,31,32,34)
• InChIKey: GGPQWPPUESACMG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.94
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68850007) is (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(C2NC(=O)NC(CCc3cccc(Cl)c3)=C2C(=O)OCc2cc(F)cc(F)c2)c1.

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

The InChIKey is GGPQWPPUESACMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O4/c1-35-22-7-3-5-18(13-22)25-24(26(33)36-15-17-11-20(29)14-21(30)12-17)23(31-27(34)32-25)9-8-16-4-2-6-19(28)10-16/h2-7,10-14,25H,8-9,15H2,1H3,(H2,31,32,34).

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

(3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 512.94 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68850007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).