butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate

C29H41N7O4 — CID 123391041

About butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate

butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate (PubChem CID 123391041) has the molecular formula C29H41N7O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate.

Molecular Properties

• Compound Name: butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate
• PubChem CID: 123391041
• Molecular Formula: C29H41N7O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.32
• IUPAC Name: butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate
• SMILES: [H]/N=C/c1c(N)cccc1CCCNc1nc(C)c(C(=O)NC(CNC(=O)C(C)=CC)C(=O)OCCCC)c(C)n1
• InChI: InChI=1S/C29H41N7O4/c1-6-8-15-40-28(39)24(17-33-26(37)18(3)7-2)36-27(38)25-19(4)34-29(35-20(25)5)32-14-10-12-21-11-9-13-23(31)22(21)16-30/h7,9,11,13,16,24,30H,6,8,10,12,14-15,17,31H2,1-5H3,(H,33,37)(H,36,38)(H,32,34,35)/b18-7?,30-16+
• InChIKey: QFUSSOUQKIHDRY-OCUWVJLVSA-N
• XLogP: 3.24
• TPSA: 172.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate?

The IUPAC name of butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate (CID 123391041) is butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate.

What is the SMILES notation for butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate?

The canonical SMILES for butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate is [H]/N=C/c1c(N)cccc1CCCNc1nc(C)c(C(=O)NC(CNC(=O)C(C)=CC)C(=O)OCCCC)c(C)n1.

What is the InChIKey of butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate?

The InChIKey is QFUSSOUQKIHDRY-OCUWVJLVSA-N. The full InChI is InChI=1S/C29H41N7O4/c1-6-8-15-40-28(39)24(17-33-26(37)18(3)7-2)36-27(38)25-19(4)34-29(35-20(25)5)32-14-10-12-21-11-9-13-23(31)22(21)16-30/h7,9,11,13,16,24,30H,6,8,10,12,14-15,17,31H2,1-5H3,(H,33,37)(H,36,38)(H,32,34,35)/b18-7?,30-16+.

What are the key properties of butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate?

butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate has a molecular weight of 551.69 g/mol, XLogP of 3.24, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[2-[3-(3-amino-2-methanimidoylphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(2-methylbut-2-enoylamino)propanoate is sourced from PubChem (CID 123391041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).