2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

C20H26N5O+ — CID 7042326

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(N2CC[NH+](Cc3cn4c(C)cc(C)nc4n3)CC2)cc1
InChIInChI=1S/C20H25N5O/c1-15-12-16(2)25-14-17(22-20(25)21-15)13-23-8-10-24(11-9-23)18-4-6-19(26-3)7-5-18/h4-7,12,14H,8-11,13H2,1-3H3/p+1
InChIKeyROXQJIRDKKWODO-UHFFFAOYSA-O
MW352.46 g/mol
LogP1.26
Rot. Bonds4

About 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (PubChem CID 7042326) has the molecular formula C20H26N5O+ and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
PubChem CID7042326
Molecular FormulaC20H26N5O+
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(N2CC[NH+](Cc3cn4c(C)cc(C)nc4n3)CC2)cc1
InChIInChI=1S/C20H25N5O/c1-15-12-16(2)25-14-17(22-20(25)21-15)13-23-8-10-24(11-9-23)18-4-6-19(26-3)7-5-18/h4-7,12,14H,8-11,13H2,1-3H3/p+1
InChIKeyROXQJIRDKKWODO-UHFFFAOYSA-O
XLogP1.26
TPSA47.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 7998396
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3394509
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 7227636
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol
CID 7081647
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2214079
methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8587059
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 48837593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (CID 7042326) is 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is COc1ccc(N2CC[NH+](Cc3cn4c(C)cc(C)nc4n3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The InChIKey is ROXQJIRDKKWODO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O/c1-15-12-16(2)25-14-17(22-20(25)21-15)13-23-8-10-24(11-9-23)18-4-6-19(26-3)7-5-18/h4-7,12,14H,8-11,13H2,1-3H3/p+1.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine has a molecular weight of 352.46 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 7042326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).