2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium

C21H19N3O4 — CID 74675740

IUPAC2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium
SMILESCCCOc1ccc(C=Cc2ccnc(-c3cccc([N+](=O)[O-])c3)[n+]2[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-2-14-28-20-10-7-16(8-11-20)6-9-18-12-13-22-21(23(18)25)17-4-3-5-19(15-17)24(26)27/h3-13,15H,2,14H2,1H3
InChIKeyPKIFKAGVPLZVFX-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.25
Rot. Bonds7

About 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium

2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium (PubChem CID 74675740) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium
PubChem CID74675740
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium
SMILESCCCOc1ccc(C=Cc2ccnc(-c3cccc([N+](=O)[O-])c3)[n+]2[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-2-14-28-20-10-7-16(8-11-20)6-9-18-12-13-22-21(23(18)25)17-4-3-5-19(15-17)24(26)27/h3-13,15H,2,14H2,1H3
InChIKeyPKIFKAGVPLZVFX-UHFFFAOYSA-N
XLogP4.25
TPSA92.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium?
The IUPAC name of 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium (CID 74675740) is 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium.
What is the SMILES notation for 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium?
The canonical SMILES for 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium is CCCOc1ccc(C=Cc2ccnc(-c3cccc([N+](=O)[O-])c3)[n+]2[O-])cc1.
What is the InChIKey of 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium?
The InChIKey is PKIFKAGVPLZVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-2-14-28-20-10-7-16(8-11-20)6-9-18-12-13-22-21(23(18)25)17-4-3-5-19(15-17)24(26)27/h3-13,15H,2,14H2,1H3.
What are the key properties of 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium?
2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium has a molecular weight of 377.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium is sourced from PubChem (CID 74675740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).