(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C29H32N6O4 — CID 2718739

About (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 2718739) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 2718739
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC
• InChI: InChI=1S/C29H32N6O4/c1-18-14-19(2)33-29(32-18)35-28(30-13-12-21-17-31-23-9-7-6-8-22(21)23)34-26(36)11-10-20-15-24(37-3)27(39-5)25(16-20)38-4/h6-11,14-17,31H,12-13H2,1-5H3,(H2,30,32,33,34,35,36)/b11-10+
• InChIKey: UYHRWEQIGPIOJH-ZHACJKMWSA-N
• XLogP: 4.44
• TPSA: 122.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 2718739) is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC.

What is the InChIKey of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is UYHRWEQIGPIOJH-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-18-14-19(2)33-29(32-18)35-28(30-13-12-21-17-31-23-9-7-6-8-22(21)23)34-26(36)11-10-20-15-24(37-3)27(39-5)25(16-20)38-4/h6-11,14-17,31H,12-13H2,1-5H3,(H2,30,32,33,34,35,36)/b11-10+.

What are the key properties of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 528.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2718739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).