2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine

C21H30N7O3+ — CID 7586873

IUPAC2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1CN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C21H29N7O3/c1-15-12-27(13-16(2)31-15)20-18(28(29)30)19(22)23-21(24-20)26-10-8-25(9-11-26)14-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H2,22,23,24)/p+1/t15-,16+
InChIKeyNISOLURYZPRKDB-IYBDPMFKSA-O
MW428.52 g/mol
LogP0.49
Rot. Bonds5

About 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine

2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine (PubChem CID 7586873) has the molecular formula C21H30N7O3+ and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
PubChem CID7586873
Molecular FormulaC21H30N7O3+
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Name2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1CN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C21H29N7O3/c1-15-12-27(13-16(2)31-15)20-18(28(29)30)19(22)23-21(24-20)26-10-8-25(9-11-26)14-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H2,22,23,24)/p+1/t15-,16+
InChIKeyNISOLURYZPRKDB-IYBDPMFKSA-O
XLogP0.49
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine with MolForge

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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-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7559973
6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7542737
6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7530207
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7529008
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7506221
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 7562246
2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
CID 7529917
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 98275444
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 40540393
2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 7179620
6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 4044963

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine (CID 7586873) is 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine is C[C@@H]1CN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C[C@H](C)O1.
What is the InChIKey of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The InChIKey is NISOLURYZPRKDB-IYBDPMFKSA-O. The full InChI is InChI=1S/C21H29N7O3/c1-15-12-27(13-16(2)31-15)20-18(28(29)30)19(22)23-21(24-20)26-10-8-25(9-11-26)14-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H2,22,23,24)/p+1/t15-,16+.
What are the key properties of 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine has a molecular weight of 428.52 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7586873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).