(E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide

C20H23N5O5 — CID 90491731

IUPAC(E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1nc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H23N5O5/c1-15-22-18(24-9-12-29-13-10-24)14-20(23-15)30-11-8-21-19(26)7-4-16-2-5-17(6-3-16)25(27)28/h2-7,14H,8-13H2,1H3,(H,21,26)/b7-4+
InChIKeyHXIMWYNPKCHGCL-QPJJXVBHSA-N
MW413.43 g/mol
LogP1.74
Rot. Bonds8

About (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 90491731) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID90491731
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1nc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H23N5O5/c1-15-22-18(24-9-12-29-13-10-24)14-20(23-15)30-11-8-21-19(26)7-4-16-2-5-17(6-3-16)25(27)28/h2-7,14H,8-13H2,1H3,(H,21,26)/b7-4+
InChIKeyHXIMWYNPKCHGCL-QPJJXVBHSA-N
XLogP1.74
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide
CID 90491741
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]cyclopropanecarboxamide
CID 90491744
2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90492130
2-methyl-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491617
2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90491882
2-(2-chlorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90491668
N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3127033
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]quinoline-2-carboxamide
CID 90491761
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-4-phenyloxane-4-carboxamide
CID 90491812
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122294107

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 90491731) is (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1nc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(N2CCOCC2)n1.
What is the InChIKey of (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HXIMWYNPKCHGCL-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-15-22-18(24-9-12-29-13-10-24)14-20(23-15)30-11-8-21-19(26)7-4-16-2-5-17(6-3-16)25(27)28/h2-7,14H,8-13H2,1H3,(H,21,26)/b7-4+.
What are the key properties of (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 413.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 90491731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).