(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one

C26H34N4O2 — CID 145305764

IUPAC(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one
SMILESC=C(C)/N=C/C=C(\C)C(=O)NC.CC(=O)C(C)(C)c1ccc(-c2cnc(C)nc2)cc1C
InChIInChI=1S/C17H20N2O.C9H14N2O/c1-11-8-14(15-9-18-13(3)19-10-15)6-7-16(11)17(4,5)12(2)20;1-7(2)11-6-5-8(3)9(12)10-4/h6-10H,1-5H3;5-6H,1H2,2-4H3,(H,10,12)/b;8-5+,11-6+
InChIKeyWWMZDRRYSQZFPA-LWSUPYEJSA-N
MW434.58 g/mol
LogP4.91
Rot. Bonds6

About (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one

(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one (PubChem CID 145305764) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one
PubChem CID145305764
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one
SMILESC=C(C)/N=C/C=C(\C)C(=O)NC.CC(=O)C(C)(C)c1ccc(-c2cnc(C)nc2)cc1C
InChIInChI=1S/C17H20N2O.C9H14N2O/c1-11-8-14(15-9-18-13(3)19-10-15)6-7-16(11)17(4,5)12(2)20;1-7(2)11-6-5-8(3)9(12)10-4/h6-10H,1-5H3;5-6H,1H2,2-4H3,(H,10,12)/b;8-5+,11-6+
InChIKeyWWMZDRRYSQZFPA-LWSUPYEJSA-N
XLogP4.91
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[3-(pyrimidin-5-yl)phenyl]pentanamide
CID 10902914
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
N-(4-tert-Butyl-phenyl)-4-pyrimidin-2-yl-benzamide
CID 11473009
2,3-Dimethyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557499
N-cyclopropyl-4-methyl-3-(6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopentane]-2-yl)benzamide
CID 44250621
6-(2,6-Dimethyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390953
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 46886480
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 46886481
(S)-N-ethyl-3,4-dimethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886534
(S)-N-ethyl-2,3-dimethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886535
4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 2477746
4-[4-(benzylamino)pyrimidin-2-yl]-N,N-dimethylbenzamide
CID 3232607

Frequently Asked Questions

What is the IUPAC name of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
The IUPAC name of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one (CID 145305764) is (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one.
What is the SMILES notation for (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
The canonical SMILES for (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one is C=C(C)/N=C/C=C(\C)C(=O)NC.CC(=O)C(C)(C)c1ccc(-c2cnc(C)nc2)cc1C.
What is the InChIKey of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
The InChIKey is WWMZDRRYSQZFPA-LWSUPYEJSA-N. The full InChI is InChI=1S/C17H20N2O.C9H14N2O/c1-11-8-14(15-9-18-13(3)19-10-15)6-7-16(11)17(4,5)12(2)20;1-7(2)11-6-5-8(3)9(12)10-4/h6-10H,1-5H3;5-6H,1H2,2-4H3,(H,10,12)/b;8-5+,11-6+.
What are the key properties of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one has a molecular weight of 434.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one is sourced from PubChem (CID 145305764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).