2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine

C30H25FN3O2+ — CID 10324166

IUPAC2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(F)c4)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H25FN3O2/c1-35-26-10-6-22(7-11-26)28-19-32-30(33-29(28)23-8-12-27(36-2)13-9-23)24-14-16-34(17-15-24)20-21-4-3-5-25(31)18-21/h3-19H,20H2,1-2H3/q+1
InChIKeyPLAZVLMSPXESTH-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.97
Rot. Bonds7

About 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine

2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine (PubChem CID 10324166) has the molecular formula C30H25FN3O2+ and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine
PubChem CID10324166
Molecular FormulaC30H25FN3O2+
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(F)c4)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H25FN3O2/c1-35-26-10-6-22(7-11-26)28-19-32-30(33-29(28)23-8-12-27(36-2)13-9-23)24-14-16-34(17-15-24)20-21-4-3-5-25(31)18-21/h3-19H,20H2,1-2H3/q+1
InChIKeyPLAZVLMSPXESTH-UHFFFAOYSA-N
XLogP5.97
TPSA48.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
6-Ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(3-Methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 71560291
2-(4-tert-Butyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536613
6-(4-methoxybenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444208
6-(4-Propan-2-yloxyphenyl)-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179269
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296
3-[4-[(2-Methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179301

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine (CID 10324166) is 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine is COc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(F)c4)cc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine?
The InChIKey is PLAZVLMSPXESTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN3O2/c1-35-26-10-6-22(7-11-26)28-19-32-30(33-29(28)23-8-12-27(36-2)13-9-23)24-14-16-34(17-15-24)20-21-4-3-5-25(31)18-21/h3-19H,20H2,1-2H3/q+1.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine?
2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine has a molecular weight of 478.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 10324166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).