ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate

C26H22ClN5O4 — CID 134823161

About ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 134823161) has the molecular formula C26H22ClN5O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 134823161
• Molecular Formula: C26H22ClN5O4
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.14
• IUPAC Name: ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1CN=C(Nc2ccc(Oc3cccc(C#N)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C26H22ClN5O4/c1-2-35-25(34)22-15-29-26(32(24(22)33)16-17-6-8-18(27)9-7-17)31-19-10-12-21(13-11-19)36-23-5-3-4-20(14-28)30-23/h3-13,22H,2,15-16H2,1H3,(H,29,31)
• InChIKey: DTZHJKOYSGXSGS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 116.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 134823161) is ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate is CCOC(=O)C1CN=C(Nc2ccc(Oc3cccc(C#N)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?

The InChIKey is DTZHJKOYSGXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-2-35-25(34)22-15-29-26(32(24(22)33)16-17-6-8-18(27)9-7-17)31-19-10-12-21(13-11-19)36-23-5-3-4-20(14-28)30-23/h3-13,22H,2,15-16H2,1H3,(H,29,31).

What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?

ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 503.95 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 134823161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).