N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide

C18H22N6O4 — CID 121075284

IUPACN-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H22N6O4/c1-13-11-16(23-7-9-28-10-8-23)22-18(21-13)20-6-5-19-17(25)14-3-2-4-15(12-14)24(26)27/h2-4,11-12H,5-10H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyCQFHVYOJUXRGEZ-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.37
Rot. Bonds7

About N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide

N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide (PubChem CID 121075284) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide
PubChem CID121075284
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC NameN-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H22N6O4/c1-13-11-16(23-7-9-28-10-8-23)22-18(21-13)20-6-5-19-17(25)14-3-2-4-15(12-14)24(26)27/h2-4,11-12H,5-10H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyCQFHVYOJUXRGEZ-UHFFFAOYSA-N
XLogP1.37
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075278
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 122295200
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-nitrobenzamide
CID 121075047
4-(dimethylamino)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295171
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075232
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122295266
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-4-pentoxybenzamide
CID 122295213
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122295248

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide (CID 121075284) is N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide is Cc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide?
The InChIKey is CQFHVYOJUXRGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-13-11-16(23-7-9-28-10-8-23)22-18(21-13)20-6-5-19-17(25)14-3-2-4-15(12-14)24(26)27/h2-4,11-12H,5-10H2,1H3,(H,19,25)(H,20,21,22).
What are the key properties of N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide?
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide has a molecular weight of 386.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 121075284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).