4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide

C21H27N5O6 — CID 90491868

IUPAC4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCOc2cc(N3CCCCC3)nc(C)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N5O6/c1-14-23-19(25-8-5-4-6-9-25)13-20(24-14)32-10-7-22-21(27)15-11-17(30-2)18(31-3)12-16(15)26(28)29/h11-13H,4-10H2,1-3H3,(H,22,27)
InChIKeyBMQHCMPCLSEMIH-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.51
Rot. Bonds9

About 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide

4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide (PubChem CID 90491868) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide
PubChem CID90491868
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCOc2cc(N3CCCCC3)nc(C)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N5O6/c1-14-23-19(25-8-5-4-6-9-25)13-20(24-14)32-10-7-22-21(27)15-11-17(30-2)18(31-3)12-16(15)26(28)29/h11-13H,4-10H2,1-3H3,(H,22,27)
InChIKeyBMQHCMPCLSEMIH-UHFFFAOYSA-N
XLogP2.51
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90491882
2-methoxy-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492269
2,4-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491866
2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90492130
2,3-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491865
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]cyclobutanecarboxamide
CID 90492360
7-methoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-1-benzofuran-2-carboxamide
CID 90492054
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide
CID 90491741
2-(4-methoxyphenoxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492141
4-acetamido-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492069
4-butoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491896
5-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-1-phenylpyrazole-4-carboxamide
CID 90492072

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide (CID 90491868) is 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide is COc1cc(C(=O)NCCOc2cc(N3CCCCC3)nc(C)n2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide?
The InChIKey is BMQHCMPCLSEMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-14-23-19(25-8-5-4-6-9-25)13-20(24-14)32-10-7-22-21(27)15-11-17(30-2)18(31-3)12-16(15)26(28)29/h11-13H,4-10H2,1-3H3,(H,22,27).
What are the key properties of 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide?
4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide has a molecular weight of 445.48 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide is sourced from PubChem (CID 90491868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).