2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate

C16H22N4O4 — CID 24770202

IUPAC2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1cnc(OC)nc1
InChIInChI=1S/C16H22N4O4/c1-4-14(13(8-17)15(21)24-7-6-23-5-2)18-9-12-10-19-16(22-3)20-11-12/h10-11,18H,4-7,9H2,1-3H3/b14-13-
InChIKeyYNKXCGAOHBNAHX-YPKPFQOOSA-N
MW334.38 g/mol
LogP1.34
Rot. Bonds10

About 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate

2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate (PubChem CID 24770202) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate
PubChem CID24770202
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1cnc(OC)nc1
InChIInChI=1S/C16H22N4O4/c1-4-14(13(8-17)15(21)24-7-6-23-5-2)18-9-12-10-19-16(22-3)20-11-12/h10-11,18H,4-7,9H2,1-3H3/b14-13-
InChIKeyYNKXCGAOHBNAHX-YPKPFQOOSA-N
XLogP1.34
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate (CID 24770202) is 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate is CCOCCOC(=O)/C(C#N)=C(/CC)NCc1cnc(OC)nc1.
What is the InChIKey of 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate?
The InChIKey is YNKXCGAOHBNAHX-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-4-14(13(8-17)15(21)24-7-6-23-5-2)18-9-12-10-19-16(22-3)20-11-12/h10-11,18H,4-7,9H2,1-3H3/b14-13-.
What are the key properties of 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate?
2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate is sourced from PubChem (CID 24770202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).