ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H24ClN3O7 — CID 2537865

About ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2537865) has the molecular formula C27H24ClN3O7 and a molecular weight of 537.96 g/mol. Its IUPAC name is ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 2537865
• Molecular Formula: C27H24ClN3O7
• Molecular Weight: 537.96 g/mol
• Exact Mass: 537.13
• IUPAC Name: ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1ccc(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H24ClN3O7/c1-4-37-26(32)24-16(2)30(19-8-6-18(28)7-9-19)27(33)29-25(24)17-5-14-23(22(15-17)31(34)35)38-21-12-10-20(36-3)11-13-21/h5-15,25H,4H2,1-3H3,(H,29,33)/t25-/m0/s1
• InChIKey: OFYJNVAEDGNHJN-VWLOTQADSA-N
• XLogP: 6.16
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.96
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2537865) is ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1ccc(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is OFYJNVAEDGNHJN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24ClN3O7/c1-4-37-26(32)24-16(2)30(19-8-6-18(28)7-9-19)27(33)29-25(24)17-5-14-23(22(15-17)31(34)35)38-21-12-10-20(36-3)11-13-21/h5-15,25H,4H2,1-3H3,(H,29,33)/t25-/m0/s1.

What are the key properties of ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 537.96 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2537865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).