2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine

C21H30N7O2+ — CID 7559973

IUPAC2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
SMILESC[C@H]1CCCN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C21H29N7O2/c1-16-6-5-9-27(14-16)20-18(28(29)30)19(22)23-21(24-20)26-12-10-25(11-13-26)15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,22,23,24)/p+1/t16-/m0/s1
InChIKeyGTUAUSUZZXTNQS-INIZCTEOSA-O
MW412.52 g/mol
LogP1.11
Rot. Bonds5

About 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine

2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 7559973) has the molecular formula C21H30N7O2+ and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID7559973
Molecular FormulaC21H30N7O2+
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
SMILESC[C@H]1CCCN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C21H29N7O2/c1-16-6-5-9-27(14-16)20-18(28(29)30)19(22)23-21(24-20)26-12-10-25(11-13-26)15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,22,23,24)/p+1/t16-/m0/s1
InChIKeyGTUAUSUZZXTNQS-INIZCTEOSA-O
XLogP1.11
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.11
H-Bond Donors ≤ 52
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'}

Analyze 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7586873
6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7560047
6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3974713
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 7179620
2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
CID 7529917
6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3649607
6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7530207
2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
CID 7179697
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7542737
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine (CID 7559973) is 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine is C[C@H]1CCCN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is GTUAUSUZZXTNQS-INIZCTEOSA-O. The full InChI is InChI=1S/C21H29N7O2/c1-16-6-5-9-27(14-16)20-18(28(29)30)19(22)23-21(24-20)26-12-10-25(11-13-26)15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,22,23,24)/p+1/t16-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 412.52 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7559973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).