(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

C18H21ClN6O2 — CID 139387607

IUPAC(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
SMILESCN1/C(=C(Cl)\C=C(/C=O)Nc2ccncn2)C(=O)NC12CC1CCC(C2)N1
InChIInChI=1S/C18H21ClN6O2/c1-25-16(14(19)6-13(9-26)23-15-4-5-20-10-21-15)17(27)24-18(25)7-11-2-3-12(8-18)22-11/h4-6,9-12,22H,2-3,7-8H2,1H3,(H,24,27)(H,20,21,23)/b13-6+,16-14+
InChIKeyGSFBRDFARFPQLM-HCJHYOAKSA-N
MW388.86 g/mol
LogP1.09
Rot. Bonds4

About (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

(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 (PubChem CID 139387607) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139387607
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC Name(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
SMILESCN1/C(=C(Cl)\C=C(/C=O)Nc2ccncn2)C(=O)NC12CC1CCC(C2)N1
InChIInChI=1S/C18H21ClN6O2/c1-25-16(14(19)6-13(9-26)23-15-4-5-20-10-21-15)17(27)24-18(25)7-11-2-3-12(8-18)22-11/h4-6,9-12,22H,2-3,7-8H2,1H3,(H,24,27)(H,20,21,23)/b13-6+,16-14+
InChIKeyGSFBRDFARFPQLM-HCJHYOAKSA-N
XLogP1.09
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.09
H-Bond Donors ≤ 53
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-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal
CID 139387421
(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,4Z)-4-(2,3-dimethyl-5-oxo-2-thiophen-3-ylimidazolidin-4-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
CID 139387385
N-(2-amino-4-pyridinyl)-N'-[(1Z)-1-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)ethyl]-2-oxoethanimidamide
CID 139387615
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
N-pyrimidin-4-ylformamide;1H-pyrrole
CID 174923984
8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;hydrochloride
CID 118599046
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
2-methoxy-N-pyrimidin-4-ylacetamide
CID 110460486
N-pyrimidin-4-ylbutanamide
CID 130272746

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1/C(=C(Cl)\C=C(/C=O)Nc2ccncn2)C(=O)NC12CC1CCC(C2)N1.
What is the InChIKey of (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?
The InChIKey is GSFBRDFARFPQLM-HCJHYOAKSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-25-16(14(19)6-13(9-26)23-15-4-5-20-10-21-15)17(27)24-18(25)7-11-2-3-12(8-18)22-11/h4-6,9-12,22H,2-3,7-8H2,1H3,(H,24,27)(H,20,21,23)/b13-6+,16-14+.
What are the key properties of (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?
(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 has a molecular weight of 388.86 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139387607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).