benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C29H26F3N5O3 — CID 123865103

About benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 123865103) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 123865103
• Molecular Formula: C29H26F3N5O3
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.20
• IUPAC Name: benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: COCNNC1=NC(c2ccc(C#N)cc2)C(C(=O)OCc2ccccc2)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H26F3N5O3/c1-19-25(27(38)40-17-21-7-4-3-5-8-21)26(22-13-11-20(16-33)12-14-22)35-28(36-34-18-39-2)37(19)24-10-6-9-23(15-24)29(30,31)32/h3-15,26,34H,17-18H2,1-2H3,(H,35,36)
• InChIKey: UBZADMQSDQWLND-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 123865103) is benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is COCNNC1=NC(c2ccc(C#N)cc2)C(C(=O)OCc2ccccc2)=C(C)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is UBZADMQSDQWLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-19-25(27(38)40-17-21-7-4-3-5-8-21)26(22-13-11-20(16-33)12-14-22)35-28(36-34-18-39-2)37(19)24-10-6-9-23(15-24)29(30,31)32/h3-15,26,34H,17-18H2,1-2H3,(H,35,36).

What are the key properties of benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 549.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123865103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).