2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate

C17H24N4O4 — CID 24770338

IUPAC2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC)nc1)C(C)C
InChIInChI=1S/C17H24N4O4/c1-5-24-6-7-25-16(22)14(8-18)15(12(2)3)19-9-13-10-20-17(23-4)21-11-13/h10-12,19H,5-7,9H2,1-4H3/b15-14-
InChIKeyVQDGWFUOBKSBBA-PFONDFGASA-N
MW348.40 g/mol
LogP1.59
Rot. Bonds10

About 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate

2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate (PubChem CID 24770338) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate
PubChem CID24770338
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC)nc1)C(C)C
InChIInChI=1S/C17H24N4O4/c1-5-24-6-7-25-16(22)14(8-18)15(12(2)3)19-9-13-10-20-17(23-4)21-11-13/h10-12,19H,5-7,9H2,1-4H3/b15-14-
InChIKeyVQDGWFUOBKSBBA-PFONDFGASA-N
XLogP1.59
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.59
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]-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate (CID 24770338) is 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC)nc1)C(C)C.
What is the InChIKey of 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate?
The InChIKey is VQDGWFUOBKSBBA-PFONDFGASA-N. The full InChI is InChI=1S/C17H24N4O4/c1-5-24-6-7-25-16(22)14(8-18)15(12(2)3)19-9-13-10-20-17(23-4)21-11-13/h10-12,19H,5-7,9H2,1-4H3/b15-14-.
What are the key properties of 2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate?
2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 1.59, 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]-4-methylpent-2-enoate is sourced from PubChem (CID 24770338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).