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

C21H29N7O3 — CID 7542737

IUPAC6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C[C@@H](C)O1
InChIInChI=1S/C21H29N7O3/c1-15-12-27(13-16(2)31-15)21-23-19(22)18(28(29)30)20(24-21)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)/t15-,16-/m1/s1
InChIKeyAXSLYFJCYUFESI-HZPDHXFCSA-N
MW427.51 g/mol
LogP1.90
Rot. Bonds5

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

6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine (PubChem CID 7542737) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
PubChem CID7542737
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C[C@@H](C)O1
InChIInChI=1S/C21H29N7O3/c1-15-12-27(13-16(2)31-15)21-23-19(22)18(28(29)30)20(24-21)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)/t15-,16-/m1/s1
InChIKeyAXSLYFJCYUFESI-HZPDHXFCSA-N
XLogP1.90
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7530207
6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3974713
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7586873
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
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 98275444
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 7562246
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 4921381
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
CID 4302431
4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3918180
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3494968
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 40540393

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine (CID 7542737) is 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine is C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C[C@@H](C)O1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The InChIKey is AXSLYFJCYUFESI-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-15-12-27(13-16(2)31-15)21-23-19(22)18(28(29)30)20(24-21)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)/t15-,16-/m1/s1.
What are the key properties of 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine has a molecular weight of 427.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7542737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).