(E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal

C16H20ClN5O4 — CID 170360356

IUPAC(E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal
SMILESCN1/C(=C(Cl)\C=C(/C=O)Nc2ccncn2)C(=O)NC1(CCO)CCO
InChIInChI=1S/C16H20ClN5O4/c1-22-14(15(26)21-16(22,3-6-23)4-7-24)12(17)8-11(9-25)20-13-2-5-18-10-19-13/h2,5,8-10,23-24H,3-4,6-7H2,1H3,(H,21,26)(H,18,19,20)/b11-8+,14-12+
InChIKeyADRMTDLCEBVZOC-RKZGRAQHSA-N
MW381.82 g/mol
LogP-0.06
Rot. Bonds8

About (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal

(E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal (PubChem CID 170360356) has the molecular formula C16H20ClN5O4 and a molecular weight of 381.82 g/mol. Its IUPAC name is (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal.

Molecular Properties

Compound Name(E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal
PubChem CID170360356
Molecular FormulaC16H20ClN5O4
Molecular Weight381.82 g/mol
Exact Mass381.12
IUPAC Name(E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal
SMILESCN1/C(=C(Cl)\C=C(/C=O)Nc2ccncn2)C(=O)NC1(CCO)CCO
InChIInChI=1S/C16H20ClN5O4/c1-22-14(15(26)21-16(22,3-6-23)4-7-24)12(17)8-11(9-25)20-13-2-5-18-10-19-13/h2,5,8-10,23-24H,3-4,6-7H2,1H3,(H,21,26)(H,18,19,20)/b11-8+,14-12+
InChIKeyADRMTDLCEBVZOC-RKZGRAQHSA-N
XLogP-0.06
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-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
(E,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
CID 139387385
(5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde
CID 170361013
(E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal
CID 139387421
N-pyrimidin-4-ylformamide;1H-pyrrole
CID 174923984
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
2-methoxy-N-pyrimidin-4-ylacetamide
CID 110460486
N-pyrimidin-4-ylbutanamide
CID 130272746
2-amino-2-methyl-N-pyrimidin-4-ylpropanamide
CID 83617917
2-methyl-3-(methylamino)-N-pyrimidin-4-ylpropanamide
CID 83618247
2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one
CID 163986735
methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524310

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal?
The IUPAC name of (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) is (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal.
What is the SMILES notation for (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal?
The canonical SMILES for (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal is CN1/C(=C(Cl)\C=C(/C=O)Nc2ccncn2)C(=O)NC1(CCO)CCO.
What is the InChIKey of (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal?
The InChIKey is ADRMTDLCEBVZOC-RKZGRAQHSA-N. The full InChI is InChI=1S/C16H20ClN5O4/c1-22-14(15(26)21-16(22,3-6-23)4-7-24)12(17)8-11(9-25)20-13-2-5-18-10-19-13/h2,5,8-10,23-24H,3-4,6-7H2,1H3,(H,21,26)(H,18,19,20)/b11-8+,14-12+.
What are the key properties of (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal?
(E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal has a molecular weight of 381.82 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[2,2-bis(2-hydroxyethyl)-3-methyl-5-oxoimidazolidin-4-ylidene]-4-chloro-2-(pyrimidin-4-ylamino)but-2-enal is sourced from PubChem (CID 170360356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).