2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine

C22H26N7O2+ — CID 7529917

IUPAC2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O2/c23-20-19(29(30)31)21(26-22(25-20)24-15-17-7-3-1-4-8-17)28-13-11-27(12-14-28)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,23,24,25,26)/p+1
InChIKeySHLGRJCPQSNGJV-UHFFFAOYSA-O
MW420.50 g/mol
LogP1.48
Rot. Bonds7

About 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine

2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 7529917) has the molecular formula C22H26N7O2+ and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID7529917
Molecular FormulaC22H26N7O2+
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O2/c23-20-19(29(30)31)21(26-22(25-20)24-15-17-7-3-1-4-8-17)28-13-11-27(12-14-28)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,23,24,25,26)/p+1
InChIKeySHLGRJCPQSNGJV-UHFFFAOYSA-O
XLogP1.48
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.48
H-Bond Donors ≤ 53
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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Launch Full Analysis

Related Compounds

6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7560047
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7586873
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 4921381
2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
CID 7179614
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7559973
2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 7179620
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3494968
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
CID 4302431
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201
2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 51699933
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine (CID 7529917) is 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2ccccc2)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is SHLGRJCPQSNGJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N7O2/c23-20-19(29(30)31)21(26-22(25-20)24-15-17-7-3-1-4-8-17)28-13-11-27(12-14-28)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,23,24,25,26)/p+1.
What are the key properties of 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 420.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 7529917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).