2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate

C30H41N7O5 — CID 137095070

About 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate

2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate (PubChem CID 137095070) has the molecular formula C30H41N7O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate
• PubChem CID: 137095070
• Molecular Formula: C30H41N7O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.32
• IUPAC Name: 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate
• SMILES: CCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2ccc(C=C(C#N)C(=O)OCC(CC)CC)cc2)n1
• InChI: InChI=1S/C30H41N7O5/c1-4-21(5-2)20-42-27(39)23(19-31)17-22-11-13-25(14-12-22)35-29(40)32-15-9-7-8-10-16-33-30(41)37-28-34-24(6-3)18-26(38)36-28/h11-14,17-18,21H,4-10,15-16,20H2,1-3H3,(H2,32,35,40)(H3,33,34,36,37,38,41)
• InChIKey: SFNBNUXCPDJSBN-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 178.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?

The IUPAC name of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate (CID 137095070) is 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate.

What is the SMILES notation for 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?

The canonical SMILES for 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate is CCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2ccc(C=C(C#N)C(=O)OCC(CC)CC)cc2)n1.

What is the InChIKey of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?

The InChIKey is SFNBNUXCPDJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O5/c1-4-21(5-2)20-42-27(39)23(19-31)17-22-11-13-25(14-12-22)35-29(40)32-15-9-7-8-10-16-33-30(41)37-28-34-24(6-3)18-26(38)36-28/h11-14,17-18,21H,4-10,15-16,20H2,1-3H3,(H2,32,35,40)(H3,33,34,36,37,38,41).

What are the key properties of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?

2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate has a molecular weight of 579.70 g/mol, XLogP of 4.72, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 137095070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).