ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane

C35H60N10O3 — CID 171818662

About ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane

ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane (PubChem CID 171818662) has the molecular formula C35H60N10O3 and a molecular weight of 668.93 g/mol. Its IUPAC name is ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane.

Molecular Properties

• Compound Name: ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane
• PubChem CID: 171818662
• Molecular Formula: C35H60N10O3
• Molecular Weight: 668.93 g/mol
• Exact Mass: 668.48
• IUPAC Name: ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane
• SMILES: C.C.CCC.CCCCCCCCn1cc(Nc2ncc(C(=O)OCC)c(Nc3cccc(-c4ncn(C)n4)c3OC)n2)cn1.CNC
• InChI: InChI=1S/C28H37N9O3.C3H8.C2H7N.2CH4/c1-5-7-8-9-10-11-15-37-18-20(16-31-37)32-28-29-17-22(27(38)40-6-2)26(34-28)33-23-14-12-13-21(24(23)39-4)25-30-19-36(3)35-25;2*1-3-2;;/h12-14,16-19H,5-11,15H2,1-4H3,(H2,29,32,33,34);3H2,1-2H3;3H,1-2H3;2*1H4
• InChIKey: ZPQGEAYMZGPUGY-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 145.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.93
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane?

The IUPAC name of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane (CID 171818662) is ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane.

What is the SMILES notation for ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane?

The canonical SMILES for ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane is C.C.CCC.CCCCCCCCn1cc(Nc2ncc(C(=O)OCC)c(Nc3cccc(-c4ncn(C)n4)c3OC)n2)cn1.CNC.

What is the InChIKey of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane?

The InChIKey is ZPQGEAYMZGPUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O3.C3H8.C2H7N.2CH4/c1-5-7-8-9-10-11-15-37-18-20(16-31-37)32-28-29-17-22(27(38)40-6-2)26(34-28)33-23-14-12-13-21(24(23)39-4)25-30-19-36(3)35-25;2*1-3-2;;/h12-14,16-19H,5-11,15H2,1-4H3,(H2,29,32,33,34);3H2,1-2H3;3H,1-2H3;2*1H4.

What are the key properties of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane?

ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane has a molecular weight of 668.93 g/mol, XLogP of 8.03, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane is sourced from PubChem (CID 171818662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).