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

C22H30N6O3 — CID 7530207

IUPAC6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)C[C@H](C)O1
InChIInChI=1S/C22H30N6O3/c1-15-13-27(14-16(2)31-15)22-24-20(23)19(28(29)30)21(25-22)26-10-8-18(9-11-26)12-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H2,23,24,25)/t15-,16+
InChIKeySLBGURDKOXNUOG-IYBDPMFKSA-N
MW426.52 g/mol
LogP3.04
Rot. Bonds5

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

6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine (PubChem CID 7530207) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
PubChem CID7530207
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)C[C@H](C)O1
InChIInChI=1S/C22H30N6O3/c1-15-13-27(14-16(2)31-15)22-24-20(23)19(28(29)30)21(25-22)26-10-8-18(9-11-26)12-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H2,23,24,25)/t15-,16+
InChIKeySLBGURDKOXNUOG-IYBDPMFKSA-N
XLogP3.04
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 6-(4-benzylpiperidin-1-yl)-2-[(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-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7542737
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)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3974713
2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 3701596
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)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7559973
6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7560047
2-(2,6-dimethylmorpholin-4-yl)-6-methoxy-5-nitropyrimidin-4-amine
CID 3311824

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine (CID 7530207) is 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine is C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)C[C@H](C)O1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
The InChIKey is SLBGURDKOXNUOG-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-15-13-27(14-16(2)31-15)22-24-20(23)19(28(29)30)21(25-22)26-10-8-18(9-11-26)12-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H2,23,24,25)/t15-,16+.
What are the key properties of 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine?
6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine has a molecular weight of 426.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7530207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).