(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide

C17H16N4O4 — CID 1207988

IUPAC(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C17H16N4O4/c1-23-13-6-4-11(5-7-13)8-12(10-18)16(22)21-17-19-14(24-2)9-15(20-17)25-3/h4-9H,1-3H3,(H,19,20,21,22)/b12-8+
InChIKeyQYSYWMZYLDBFBQ-XYOKQWHBSA-N
MW340.34 g/mol
LogP2.05
Rot. Bonds6

About (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1207988) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID1207988
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C17H16N4O4/c1-23-13-6-4-11(5-7-13)8-12(10-18)16(22)21-17-19-14(24-2)9-15(20-17)25-3/h4-9H,1-3H3,(H,19,20,21,22)/b12-8+
InChIKeyQYSYWMZYLDBFBQ-XYOKQWHBSA-N
XLogP2.05
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 15257743
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide (CID 1207988) is (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2nc(OC)cc(OC)n2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is QYSYWMZYLDBFBQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-23-13-6-4-11(5-7-13)8-12(10-18)16(22)21-17-19-14(24-2)9-15(20-17)25-3/h4-9H,1-3H3,(H,19,20,21,22)/b12-8+.
What are the key properties of (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 340.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1207988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).