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

C17H20N6O4 — CID 122328147

IUPACN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O4/c24-17(13-3-1-2-4-14(13)23(25)26)19-6-5-18-15-11-16(21-12-20-15)22-7-9-27-10-8-22/h1-4,11-12H,5-10H2,(H,19,24)(H,18,20,21)
InChIKeyUYRVYDRMVDDGBV-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.06
Rot. Bonds7

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

N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide (PubChem CID 122328147) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide
PubChem CID122328147
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O4/c24-17(13-3-1-2-4-14(13)23(25)26)19-6-5-18-15-11-16(21-12-20-15)22-7-9-27-10-8-22/h1-4,11-12H,5-10H2,(H,19,24)(H,18,20,21)
InChIKeyUYRVYDRMVDDGBV-UHFFFAOYSA-N
XLogP1.06
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.06
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

4-iodo-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328145
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327950
4-methylsulfanyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328012
5-(furan-2-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122327907
3-fluoro-4-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122327988
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 70702890
2-cyclopropyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327986
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122327974
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
6-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-4-amine
CID 112857039
2-chloro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
CID 90544108
4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide
CID 90544101

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide (CID 122328147) is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide is O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide?
The InChIKey is UYRVYDRMVDDGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c24-17(13-3-1-2-4-14(13)23(25)26)19-6-5-18-15-11-16(21-12-20-15)22-7-9-27-10-8-22/h1-4,11-12H,5-10H2,(H,19,24)(H,18,20,21).
What are the key properties of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide?
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide has a molecular weight of 372.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 122328147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).