1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium

C17H18N3O2+ — CID 14872022

IUPAC1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESC[N+]1=C(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C17H18N3O2/c1-18-12-5-13-19(17(18)14-6-3-2-4-7-14)15-8-10-16(11-9-15)20(21)22/h2-4,6-11H,5,12-13H2,1H3/q+1
InChIKeyOYBMWSDGPYCJHP-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.89
Rot. Bonds3

About 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium

1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium (PubChem CID 14872022) has the molecular formula C17H18N3O2+ and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium
PubChem CID14872022
Molecular FormulaC17H18N3O2+
Molecular Weight296.35 g/mol
Exact Mass296.14
IUPAC Name1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESC[N+]1=C(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C17H18N3O2/c1-18-12-5-13-19(17(18)14-6-3-2-4-7-14)15-8-10-16(11-9-15)20(21)22/h2-4,6-11H,5,12-13H2,1H3/q+1
InChIKeyOYBMWSDGPYCJHP-UHFFFAOYSA-N
XLogP2.89
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

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1-[4-(4-nitrophenyl)phenyl]piperidine
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1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
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1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
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CID 7212381

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium (CID 14872022) is 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium is C[N+]1=C(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)CCC1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium?
The InChIKey is OYBMWSDGPYCJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O2/c1-18-12-5-13-19(17(18)14-6-3-2-4-7-14)15-8-10-16(11-9-15)20(21)22/h2-4,6-11H,5,12-13H2,1H3/q+1.
What are the key properties of 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium?
1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium has a molecular weight of 296.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium is sourced from PubChem (CID 14872022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).