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

C18H20ClN5O4 — CID 90492130

IUPAC2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
SMILESCc1nc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(N2CCCC2)n1
InChIInChI=1S/C18H20ClN5O4/c1-12-21-16(23-7-2-3-8-23)11-17(22-12)28-9-6-20-18(25)14-10-13(24(26)27)4-5-15(14)19/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,25)
InChIKeyXAHKMYLDBOUXSW-UHFFFAOYSA-N
MW405.84 g/mol
LogP2.76
Rot. Bonds7

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

2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide (PubChem CID 90492130) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
PubChem CID90492130
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
SMILESCc1nc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(N2CCCC2)n1
InChIInChI=1S/C18H20ClN5O4/c1-12-21-16(23-7-2-3-8-23)11-17(22-12)28-9-6-20-18(25)14-10-13(24(26)27)4-5-15(14)19/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,25)
InChIKeyXAHKMYLDBOUXSW-UHFFFAOYSA-N
XLogP2.76
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.76
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-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90491882
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
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
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]pyridine-2-carboxamide
CID 90492267
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491961
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
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
2-chloro-4-fluoro-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491734

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide (CID 90492130) is 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide is Cc1nc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(N2CCCC2)n1.
What is the InChIKey of 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
The InChIKey is XAHKMYLDBOUXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c1-12-21-16(23-7-2-3-8-23)11-17(22-12)28-9-6-20-18(25)14-10-13(24(26)27)4-5-15(14)19/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,25).
What are the key properties of 2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide?
2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide has a molecular weight of 405.84 g/mol, XLogP of 2.76, 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-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide is sourced from PubChem (CID 90492130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).