(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one

C27H32ClN5O2 — CID 158531048

IUPAC(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/c3cncnc3)N(CC(=O)CCCCCCCCl)C2=O)cc1
InChIInChI=1S/C27H32ClN5O2/c1-32(2)23-12-9-21(10-13-23)16-25-27(35)33(19-24(34)8-6-4-3-5-7-15-28)26(31-25)14-11-22-17-29-20-30-18-22/h9-14,16-18,20H,3-8,15,19H2,1-2H3/b14-11+,25-16-
InChIKeyHNJHKJJFMYPMSA-QIIGYZROSA-N
MW494.04 g/mol
LogP4.99
Rot. Bonds13

About (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one

(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one (PubChem CID 158531048) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one
PubChem CID158531048
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/c3cncnc3)N(CC(=O)CCCCCCCCl)C2=O)cc1
InChIInChI=1S/C27H32ClN5O2/c1-32(2)23-12-9-21(10-13-23)16-25-27(35)33(19-24(34)8-6-4-3-5-7-15-28)26(31-25)14-11-22-17-29-20-30-18-22/h9-14,16-18,20H,3-8,15,19H2,1-2H3/b14-11+,25-16-
InChIKeyHNJHKJJFMYPMSA-QIIGYZROSA-N
XLogP4.99
TPSA78.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one?
The IUPAC name of (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one (CID 158531048) is (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one?
The canonical SMILES for (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one is CN(C)c1ccc(/C=C2\N=C(/C=C/c3cncnc3)N(CC(=O)CCCCCCCCl)C2=O)cc1.
What is the InChIKey of (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one?
The InChIKey is HNJHKJJFMYPMSA-QIIGYZROSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c1-32(2)23-12-9-21(10-13-23)16-25-27(35)33(19-24(34)8-6-4-3-5-7-15-28)26(31-25)14-11-22-17-29-20-30-18-22/h9-14,16-18,20H,3-8,15,19H2,1-2H3/b14-11+,25-16-.
What are the key properties of (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one?
(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one has a molecular weight of 494.04 g/mol, XLogP of 4.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one is sourced from PubChem (CID 158531048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).