(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C20H23N5O3 — CID 110493292

IUPAC(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2nnc3nc(C)cc(C)n23)cc1OC
InChIInChI=1S/C20H23N5O3/c1-5-28-16-8-6-15(11-17(16)27-4)7-9-19(26)21-12-18-23-24-20-22-13(2)10-14(3)25(18)20/h6-11H,5,12H2,1-4H3,(H,21,26)/b9-7+
InChIKeyWQMGJQMILPNOBO-VQHVLOKHSA-N
MW381.44 g/mol
LogP2.48
Rot. Bonds7

About (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 110493292) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID110493292
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2nnc3nc(C)cc(C)n23)cc1OC
InChIInChI=1S/C20H23N5O3/c1-5-28-16-8-6-15(11-17(16)27-4)7-9-19(26)21-12-18-23-24-20-22-13(2)10-14(3)25(18)20/h6-11H,5,12H2,1-4H3,(H,21,26)/b9-7+
InChIKeyWQMGJQMILPNOBO-VQHVLOKHSA-N
XLogP2.48
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide
CID 110493323
(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 110493317
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-N-(2-aminopropyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82354203
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55744249
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 134014040
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
(E)-3-(3,4-dimethoxyphenyl)-N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)prop-2-enamide
CID 122355888
(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]prop-2-enamide
CID 99829546

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 110493292) is (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCc2nnc3nc(C)cc(C)n23)cc1OC.
What is the InChIKey of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is WQMGJQMILPNOBO-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-5-28-16-8-6-15(11-17(16)27-4)7-9-19(26)21-12-18-23-24-20-22-13(2)10-14(3)25(18)20/h6-11H,5,12H2,1-4H3,(H,21,26)/b9-7+.
What are the key properties of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 381.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 110493292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).