5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine

C16H13N4O2+ — CID 22416333

IUPAC5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
SMILESC[n+]1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)nc2)cc1
InChIInChI=1S/C16H13N4O2/c1-19-8-6-12(7-9-19)14-10-17-16(18-11-14)13-2-4-15(5-3-13)20(21)22/h2-11H,1H3/q+1
InChIKeyDDDLHTXRBRXNCZ-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.54
Rot. Bonds3

About 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine

5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine (PubChem CID 22416333) has the molecular formula C16H13N4O2+ and a molecular weight of 293.31 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
PubChem CID22416333
Molecular FormulaC16H13N4O2+
Molecular Weight293.31 g/mol
Exact Mass293.10
IUPAC Name5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
SMILESC[n+]1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)nc2)cc1
InChIInChI=1S/C16H13N4O2/c1-19-8-6-12(7-9-19)14-10-17-16(18-11-14)13-2-4-15(5-3-13)20(21)22/h2-11H,1H3/q+1
InChIKeyDDDLHTXRBRXNCZ-UHFFFAOYSA-N
XLogP2.54
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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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Related Compounds

1-(4-nitrophenyl)-N-[4-(2-phenylpyrimidin-5-yl)phenyl]methanimine
CID 1377873
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057
2-(4-bromophenyl)-5-nitropyrimidine
CID 2842203
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
CID 142406755
5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
CID 155923984
5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
CID 135474876
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
CID 70248032
1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
CID 86680623
2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine
CID 86680625
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide
CID 12629383
5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 1483982

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine?
The IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine (CID 22416333) is 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine.
What is the SMILES notation for 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine?
The canonical SMILES for 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine is C[n+]1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)nc2)cc1.
What is the InChIKey of 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine?
The InChIKey is DDDLHTXRBRXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4O2/c1-19-8-6-12(7-9-19)14-10-17-16(18-11-14)13-2-4-15(5-3-13)20(21)22/h2-11H,1H3/q+1.
What are the key properties of 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine?
5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine has a molecular weight of 293.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine is sourced from PubChem (CID 22416333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).