(2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane

C26H41N5O3 — CID 143940559

IUPAC(2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane
SMILESC=C/C=C(\C=C)CNC(=O)C/C(=C/N)C(=O)NCC.CC.CC#CC.Cc1ncc(C)c(=O)[nH]1
InChIInChI=1S/C14H21N3O2.C6H8N2O.C4H6.C2H6/c1-4-7-11(5-2)10-17-13(18)8-12(9-15)14(19)16-6-3;1-4-3-7-5(2)8-6(4)9;1-3-4-2;1-2/h4-5,7,9H,1-2,6,8,10,15H2,3H3,(H,16,19)(H,17,18);3H,1-2H3,(H,7,8,9);1-2H3;1-2H3/b11-7+,12-9-;;;
InChIKeyYIEKARHVDKHJQE-YDWURYAQSA-N
MW471.65 g/mol
LogP3.21
Rot. Bonds8

About (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane

(2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane (PubChem CID 143940559) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane.

Molecular Properties

Compound Name(2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane
PubChem CID143940559
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name(2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane
SMILESC=C/C=C(\C=C)CNC(=O)C/C(=C/N)C(=O)NCC.CC.CC#CC.Cc1ncc(C)c(=O)[nH]1
InChIInChI=1S/C14H21N3O2.C6H8N2O.C4H6.C2H6/c1-4-7-11(5-2)10-17-13(18)8-12(9-15)14(19)16-6-3;1-4-3-7-5(2)8-6(4)9;1-3-4-2;1-2/h4-5,7,9H,1-2,6,8,10,15H2,3H3,(H,16,19)(H,17,18);3H,1-2H3,(H,7,8,9);1-2H3;1-2H3/b11-7+,12-9-;;;
InChIKeyYIEKARHVDKHJQE-YDWURYAQSA-N
XLogP3.21
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4H-Pyrido(1,2-a)pyrimidine-3-acetamide, 6-methyl-4-oxo-N-propyl-
CID 3079294
N-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;ethane
CID 143940497
N-butyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;ethane
CID 143940615
N-butyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;N,N-diethyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;ethane
CID 143940630
N-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 143940498
N-butyl-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 143940616

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane?
The IUPAC name of (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane (CID 143940559) is (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane.
What is the SMILES notation for (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane?
The canonical SMILES for (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane is C=C/C=C(\C=C)CNC(=O)C/C(=C/N)C(=O)NCC.CC.CC#CC.Cc1ncc(C)c(=O)[nH]1.
What is the InChIKey of (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane?
The InChIKey is YIEKARHVDKHJQE-YDWURYAQSA-N. The full InChI is InChI=1S/C14H21N3O2.C6H8N2O.C4H6.C2H6/c1-4-7-11(5-2)10-17-13(18)8-12(9-15)14(19)16-6-3;1-4-3-7-5(2)8-6(4)9;1-3-4-2;1-2/h4-5,7,9H,1-2,6,8,10,15H2,3H3,(H,16,19)(H,17,18);3H,1-2H3,(H,7,8,9);1-2H3;1-2H3/b11-7+,12-9-;;;.
What are the key properties of (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane?
(2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane has a molecular weight of 471.65 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(aminomethylidene)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N-ethylbutanediamide;but-2-yne;2,5-dimethyl-1H-pyrimidin-6-one;ethane is sourced from PubChem (CID 143940559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).