2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine

C17H22N5O4+ — CID 7446430

IUPAC2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
SMILESCOc1cc(C[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H21N5O4/c1-25-15-10-13(14(22(23)24)11-16(15)26-2)12-20-6-8-21(9-7-20)17-18-4-3-5-19-17/h3-5,10-11H,6-9,12H2,1-2H3/p+1
InChIKeyQJIZRBLBVWZJBQ-UHFFFAOYSA-O
MW360.39 g/mol
LogP0.31
Rot. Bonds6

About 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine

2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine (PubChem CID 7446430) has the molecular formula C17H22N5O4+ and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
PubChem CID7446430
Molecular FormulaC17H22N5O4+
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
SMILESCOc1cc(C[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H21N5O4/c1-25-15-10-13(14(22(23)24)11-16(15)26-2)12-20-6-8-21(9-7-20)17-18-4-3-5-19-17/h3-5,10-11H,6-9,12H2,1-2H3/p+1
InChIKeyQJIZRBLBVWZJBQ-UHFFFAOYSA-O
XLogP0.31
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7446386
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine (CID 7446430) is 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine is COc1cc(C[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine?
The InChIKey is QJIZRBLBVWZJBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O4/c1-25-15-10-13(14(22(23)24)11-16(15)26-2)12-20-6-8-21(9-7-20)17-18-4-3-5-19-17/h3-5,10-11H,6-9,12H2,1-2H3/p+1.
What are the key properties of 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine?
2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine has a molecular weight of 360.39 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine is sourced from PubChem (CID 7446430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).