ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate

C25H26ClN7O4 — CID 171437165

About ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate

ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate (PubChem CID 171437165) has the molecular formula C25H26ClN7O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate
• PubChem CID: 171437165
• Molecular Formula: C25H26ClN7O4
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.17
• IUPAC Name: ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(Cl)nc1Nc1cc(COCc2cccc(N)c2)cc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C25H26ClN7O4/c1-4-37-24(34)19-11-28-25(26)31-23(19)30-20-10-16(13-36-12-15-6-5-7-17(27)8-15)9-18(21(20)35-3)22-29-14-33(2)32-22/h5-11,14H,4,12-13,27H2,1-3H3,(H,28,30,31)
• InChIKey: YRPRFWLNBVKHSY-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate (CID 171437165) is ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Nc1cc(COCc2cccc(N)c2)cc(-c2ncn(C)n2)c1OC.

What is the InChIKey of ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate?

The InChIKey is YRPRFWLNBVKHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O4/c1-4-37-24(34)19-11-28-25(26)31-23(19)30-20-10-16(13-36-12-15-6-5-7-17(27)8-15)9-18(21(20)35-3)22-29-14-33(2)32-22/h5-11,14H,4,12-13,27H2,1-3H3,(H,28,30,31).

What are the key properties of ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate?

ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate has a molecular weight of 523.98 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 171437165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).