(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid

C17H17N3O3 — CID 134999815

IUPAC(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
SMILESCc1nc(C)c(/C=C(/NC(=O)c2ccccc2)C(=O)O)c(C)n1
InChIInChI=1S/C17H17N3O3/c1-10-14(11(2)19-12(3)18-10)9-15(17(22)23)20-16(21)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,20,21)(H,22,23)/b15-9+
InChIKeyQDHROSMPLPRZFN-OQLLNIDSSA-N
MW311.34 g/mol
LogP2.26
Rot. Bonds4

About (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid

(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid (PubChem CID 134999815) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
PubChem CID134999815
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
SMILESCc1nc(C)c(/C=C(/NC(=O)c2ccccc2)C(=O)O)c(C)n1
InChIInChI=1S/C17H17N3O3/c1-10-14(11(2)19-12(3)18-10)9-15(17(22)23)20-16(21)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,20,21)(H,22,23)/b15-9+
InChIKeyQDHROSMPLPRZFN-OQLLNIDSSA-N
XLogP2.26
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-benzamidobut-2-enoic acid
CID 15472529
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 22148145
(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid
CID 11784437
(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid
CID 10906605
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
CID 10913942
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149
(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 45049758
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid (CID 134999815) is (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid is Cc1nc(C)c(/C=C(/NC(=O)c2ccccc2)C(=O)O)c(C)n1.
What is the InChIKey of (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is QDHROSMPLPRZFN-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-14(11(2)19-12(3)18-10)9-15(17(22)23)20-16(21)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,20,21)(H,22,23)/b15-9+.
What are the key properties of (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid?
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 134999815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).