2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide

C22H26N4O4 — CID 145437481

IUPAC2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide
SMILESC=CCCOc1nccc(-c2ccccc2C(=O)NC(CC=C)C(=O)N(C)OC)n1
InChIInChI=1S/C22H26N4O4/c1-5-7-15-30-22-23-14-13-18(25-22)16-11-8-9-12-17(16)20(27)24-19(10-6-2)21(28)26(3)29-4/h5-6,8-9,11-14,19H,1-2,7,10,15H2,3-4H3,(H,24,27)
InChIKeySGADQBGHQTWHON-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.79
Rot. Bonds11

About 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide

2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide (PubChem CID 145437481) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide.

Molecular Properties

Compound Name2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide
PubChem CID145437481
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide
SMILESC=CCCOc1nccc(-c2ccccc2C(=O)NC(CC=C)C(=O)N(C)OC)n1
InChIInChI=1S/C22H26N4O4/c1-5-7-15-30-22-23-14-13-18(25-22)16-11-8-9-12-17(16)20(27)24-19(10-6-2)21(28)26(3)29-4/h5-6,8-9,11-14,19H,1-2,7,10,15H2,3-4H3,(H,24,27)
InChIKeySGADQBGHQTWHON-UHFFFAOYSA-N
XLogP2.79
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate
CID 145437469
N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide
CID 145437842
N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide
CID 145437702
2-but-3-enoxypyrimidine-4-carboxylic acid
CID 107554637
methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
CID 20788800
N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide
CID 145438034
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51708474
N-[1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]pyridine-2-carboxamide
CID 134998800
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid
CID 104548190
2-but-3-enoxypyridine-3-carboxylic acid
CID 43128784
N-methoxy-N-methyl-2-prop-2-enoxybenzamide
CID 60735297
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 59799807

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide?
The IUPAC name of 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide (CID 145437481) is 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide.
What is the SMILES notation for 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide?
The canonical SMILES for 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide is C=CCCOc1nccc(-c2ccccc2C(=O)NC(CC=C)C(=O)N(C)OC)n1.
What is the InChIKey of 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide?
The InChIKey is SGADQBGHQTWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-5-7-15-30-22-23-14-13-18(25-22)16-11-8-9-12-17(16)20(27)24-19(10-6-2)21(28)26(3)29-4/h5-6,8-9,11-14,19H,1-2,7,10,15H2,3-4H3,(H,24,27).
What are the key properties of 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide?
2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide has a molecular weight of 410.47 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide is sourced from PubChem (CID 145437481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).