(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal

C17H17N5O2S — CID 139387385

IUPAC(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
SMILESCN1/C(=C\C=C(/C=O)Nc2ccncn2)C(=O)NC1(C)c1ccsc1
InChIInChI=1S/C17H17N5O2S/c1-17(12-6-8-25-10-12)21-16(24)14(22(17)2)4-3-13(9-23)20-15-5-7-18-11-19-15/h3-11H,1-2H3,(H,21,24)(H,18,19,20)/b13-3+,14-4-
InChIKeySXFWVOAISWOHDG-GDSSVALFSA-N
MW355.42 g/mol
LogP1.85
Rot. Bonds5

About (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal

(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal (PubChem CID 139387385) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal.

Molecular Properties

Compound Name(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
PubChem CID139387385
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
SMILESCN1/C(=C\C=C(/C=O)Nc2ccncn2)C(=O)NC1(C)c1ccsc1
InChIInChI=1S/C17H17N5O2S/c1-17(12-6-8-25-10-12)21-16(24)14(22(17)2)4-3-13(9-23)20-15-5-7-18-11-19-15/h3-11H,1-2H3,(H,21,24)(H,18,19,20)/b13-3+,14-4-
InChIKeySXFWVOAISWOHDG-GDSSVALFSA-N
XLogP1.85
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal
CID 170360356
(E,4E)-4-chloro-4-(3'-methyl-5'-oxospiro[8-azabicyclo[3.2.1]octane-3,2'-imidazolidine]-4'-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
CID 139387607
2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one
CID 163986735
3-(4-chlorophenyl)-5-hydroxy-3-methyl-6-(pyrimidin-4-ylamino)-2,5-dihydroimidazo[1,5-a]pyridin-1-one
CID 142483379
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
N-(2-chlorophenyl)-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
CID 47092908
3-methyl-3-pyridin-2-yl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118598882
2-amino-2-methyl-N-pyrimidin-4-ylpropanamide
CID 83617917
N-pyrimidin-4-ylformamide;1H-pyrrole
CID 174923984
N-(3-chloro-2-methylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]acetamide
CID 52508832
N-(3-chloro-2-methylphenyl)-2-[(4S)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]acetamide
CID 52508833
(5R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-5-thiophen-3-ylimidazolidine-2,4-dione
CID 94812329

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal?
The IUPAC name of (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal (CID 139387385) is (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal.
What is the SMILES notation for (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal?
The canonical SMILES for (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal is CN1/C(=C\C=C(/C=O)Nc2ccncn2)C(=O)NC1(C)c1ccsc1.
What is the InChIKey of (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal?
The InChIKey is SXFWVOAISWOHDG-GDSSVALFSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-17(12-6-8-25-10-12)21-16(24)14(22(17)2)4-3-13(9-23)20-15-5-7-18-11-19-15/h3-11H,1-2H3,(H,21,24)(H,18,19,20)/b13-3+,14-4-.
What are the key properties of (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal?
(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal has a molecular weight of 355.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal is sourced from PubChem (CID 139387385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).