(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide

C21H17N5O4 — CID 1414844

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2
InChIInChI=1S/C21H17N5O4/c27-18(9-7-13-6-8-16-17(10-13)30-12-29-16)22-20-24-21-23-19(28)11-15(26(21)25-20)14-4-2-1-3-5-14/h1-10,15H,11-12H2,(H2,22,23,24,25,27,28)/b9-7+/t15-/m1/s1
InChIKeyIUODLWSNLYCNSE-LOWQCSRCSA-N
MW403.40 g/mol
LogP2.59
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (PubChem CID 1414844) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
PubChem CID1414844
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2
InChIInChI=1S/C21H17N5O4/c27-18(9-7-13-6-8-16-17(10-13)30-12-29-16)22-20-24-21-23-19(28)11-15(26(21)25-20)14-4-2-1-3-5-14/h1-10,15H,11-12H2,(H2,22,23,24,25,27,28)/b9-7+/t15-/m1/s1
InChIKeyIUODLWSNLYCNSE-LOWQCSRCSA-N
XLogP2.59
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 135634015
N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylbutanamide
CID 4575078
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide
CID 51118233
(E)-N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2005798
(E)-3-(4-fluorophenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 135956544
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 1402422
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (CID 1414844) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
The InChIKey is IUODLWSNLYCNSE-LOWQCSRCSA-N. The full InChI is InChI=1S/C21H17N5O4/c27-18(9-7-13-6-8-16-17(10-13)30-12-29-16)22-20-24-21-23-19(28)11-15(26(21)25-20)14-4-2-1-3-5-14/h1-10,15H,11-12H2,(H2,22,23,24,25,27,28)/b9-7+/t15-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide has a molecular weight of 403.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is sourced from PubChem (CID 1414844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).