N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C17H26N4O2 — CID 70853785

IUPACN-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCCO/C=C/c1cnc(C)nc1NCCCNC(=O)C1CCC1
InChIInChI=1S/C17H26N4O2/c1-3-23-11-8-15-12-20-13(2)21-16(15)18-9-5-10-19-17(22)14-6-4-7-14/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,18,20,21)/b11-8+
InChIKeyZLGZMWGYMQPYOD-DHZHZOJOSA-N
MW318.42 g/mol
LogP2.51
Rot. Bonds9

About N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 70853785) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID70853785
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCCO/C=C/c1cnc(C)nc1NCCCNC(=O)C1CCC1
InChIInChI=1S/C17H26N4O2/c1-3-23-11-8-15-12-20-13(2)21-16(15)18-9-5-10-19-17(22)14-6-4-7-14/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,18,20,21)/b11-8+
InChIKeyZLGZMWGYMQPYOD-DHZHZOJOSA-N
XLogP2.51
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 70853785) is N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is CCO/C=C/c1cnc(C)nc1NCCCNC(=O)C1CCC1.
What is the InChIKey of N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is ZLGZMWGYMQPYOD-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-23-11-8-15-12-20-13(2)21-16(15)18-9-5-10-19-17(22)14-6-4-7-14/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,18,20,21)/b11-8+.
What are the key properties of N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 70853785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).