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

C19H22ClN5O4 — CID 90491882

IUPAC2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
SMILESCc1nc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(N2CCCCC2)n1
InChIInChI=1S/C19H22ClN5O4/c1-13-22-17(24-8-3-2-4-9-24)12-18(23-13)29-10-7-21-19(26)15-11-14(25(27)28)5-6-16(15)20/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,26)
InChIKeyVJIIGYUVEDRWTB-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.15
Rot. Bonds7

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

2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide (PubChem CID 90491882) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
PubChem CID90491882
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
SMILESCc1nc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(N2CCCCC2)n1
InChIInChI=1S/C19H22ClN5O4/c1-13-22-17(24-8-3-2-4-9-24)12-18(23-13)29-10-7-21-19(26)15-11-14(25(27)28)5-6-16(15)20/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,26)
InChIKeyVJIIGYUVEDRWTB-UHFFFAOYSA-N
XLogP3.15
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90492130
4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide
CID 90491868
2-chloro-6-fluoro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492135
2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23152013
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491961
2-methoxy-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492269
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide
CID 90491741
2,4-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491866
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]pyridine-2-carboxamide
CID 90492267
4-acetamido-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492069
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide (CID 90491882) is 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide is Cc1nc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(N2CCCCC2)n1.
What is the InChIKey of 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
The InChIKey is VJIIGYUVEDRWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-13-22-17(24-8-3-2-4-9-24)12-18(23-13)29-10-7-21-19(26)15-11-14(25(27)28)5-6-16(15)20/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,26).
What are the key properties of 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide has a molecular weight of 419.87 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide is sourced from PubChem (CID 90491882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).