(E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide

C17H19N3O3 — CID 750489

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C17H19N3O3/c1-11-9-12(2)19-17(18-11)20-16(21)8-6-13-5-7-14(22-3)15(10-13)23-4/h5-10H,1-4H3,(H,18,19,20,21)/b8-6+
InChIKeyHDMHDKFBAYGUHV-SOFGYWHQSA-N
MW313.36 g/mol
LogP2.76
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide (PubChem CID 750489) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide
PubChem CID750489
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C17H19N3O3/c1-11-9-12(2)19-17(18-11)20-16(21)8-6-13-5-7-14(22-3)15(10-13)23-4/h5-10H,1-4H3,(H,18,19,20,21)/b8-6+
InChIKeyHDMHDKFBAYGUHV-SOFGYWHQSA-N
XLogP2.76
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide (CID 750489) is (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(C)cc(C)n2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide?
The InChIKey is HDMHDKFBAYGUHV-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-9-12(2)19-17(18-11)20-16(21)8-6-13-5-7-14(22-3)15(10-13)23-4/h5-10H,1-4H3,(H,18,19,20,21)/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide has a molecular weight of 313.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide is sourced from PubChem (CID 750489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).