2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine

C22H20N4 — CID 157087984

IUPAC2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine
SMILESC[n+]1[c-]n(-c2cccc(Cc3ccnc(Cc4ccccc4)n3)c2)cc1
InChIInChI=1S/C22H20N4/c1-25-12-13-26(17-25)21-9-5-8-19(15-21)14-20-10-11-23-22(24-20)16-18-6-3-2-4-7-18/h2-13,15H,14,16H2,1H3
InChIKeyXYFKZZWKQUNOTE-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.07
Rot. Bonds5

About 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine

2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine (PubChem CID 157087984) has the molecular formula C22H20N4 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine.

Molecular Properties

Compound Name2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine
PubChem CID157087984
Molecular FormulaC22H20N4
Molecular Weight340.43 g/mol
Exact Mass340.17
IUPAC Name2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine
SMILESC[n+]1[c-]n(-c2cccc(Cc3ccnc(Cc4ccccc4)n3)c2)cc1
InChIInChI=1S/C22H20N4/c1-25-12-13-26(17-25)21-9-5-8-19(15-21)14-20-10-11-23-22(24-20)16-18-6-3-2-4-7-18/h2-13,15H,14,16H2,1H3
InChIKeyXYFKZZWKQUNOTE-UHFFFAOYSA-N
XLogP3.07
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibenzylpyrimidine
CID 59375877
(2-benzylpyrimidin-4-yl)methanamine
CID 62748253
2-benzyl-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 136521532
4-[(3-benzylphenyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidine
CID 157498622
2-benzyl-4-methylpyrimidine;ethane
CID 142020673
2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol
CID 168730582
N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 62747011
2-benzylpyrimidine
CID 13143744
4-chloro-2-[(3-fluorophenyl)methyl]pyrimidine
CID 61219333
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine
CID 157117174
2-benzyl-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 133442644
3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 158726000

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine?
The IUPAC name of 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine (CID 157087984) is 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine.
What is the SMILES notation for 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine?
The canonical SMILES for 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine is C[n+]1[c-]n(-c2cccc(Cc3ccnc(Cc4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine?
The InChIKey is XYFKZZWKQUNOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4/c1-25-12-13-26(17-25)21-9-5-8-19(15-21)14-20-10-11-23-22(24-20)16-18-6-3-2-4-7-18/h2-13,15H,14,16H2,1H3.
What are the key properties of 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine?
2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine has a molecular weight of 340.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]methyl]pyrimidine is sourced from PubChem (CID 157087984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).