1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide

C21H23N7O3 — CID 22711914

IUPAC1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide
SMILESCc1cc(N2CCCCC2C(=O)NCc2ccc([N+](=O)[O-])cc2)nc(-n2ccnc2)n1
InChIInChI=1S/C21H23N7O3/c1-15-12-19(25-21(24-15)26-11-9-22-14-26)27-10-3-2-4-18(27)20(29)23-13-16-5-7-17(8-6-16)28(30)31/h5-9,11-12,14,18H,2-4,10,13H2,1H3,(H,23,29)
InChIKeyVUBHUBQCYZKGGS-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.55
Rot. Bonds6

About 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide

1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide (PubChem CID 22711914) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide
PubChem CID22711914
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide
SMILESCc1cc(N2CCCCC2C(=O)NCc2ccc([N+](=O)[O-])cc2)nc(-n2ccnc2)n1
InChIInChI=1S/C21H23N7O3/c1-15-12-19(25-21(24-15)26-11-9-22-14-26)27-10-3-2-4-18(27)20(29)23-13-16-5-7-17(8-6-16)28(30)31/h5-9,11-12,14,18H,2-4,10,13H2,1H3,(H,23,29)
InChIKeyVUBHUBQCYZKGGS-UHFFFAOYSA-N
XLogP2.55
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide?
The IUPAC name of 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide (CID 22711914) is 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide?
The canonical SMILES for 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide is Cc1cc(N2CCCCC2C(=O)NCc2ccc([N+](=O)[O-])cc2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide?
The InChIKey is VUBHUBQCYZKGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-15-12-19(25-21(24-15)26-11-9-22-14-26)27-10-3-2-4-18(27)20(29)23-13-16-5-7-17(8-6-16)28(30)31/h5-9,11-12,14,18H,2-4,10,13H2,1H3,(H,23,29).
What are the key properties of 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide?
1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 22711914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).