ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H24N2O6 — CID 7486234

IUPACethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)cc1
InChIInChI=1S/C21H24N2O6/c1-4-12-28-16-9-6-15(7-10-16)8-11-18(24)29-13-17-19(20(25)27-5-2)14(3)22-21(26)23-17/h4,6-11,14H,1,5,12-13H2,2-3H3,(H2,22,23,26)/b11-8+/t14-/m1/s1
InChIKeyZKWOSZGTEIREDY-BMGYJQCNSA-N
MW400.43 g/mol
LogP2.33
Rot. Bonds9

About ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7486234) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7486234
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)cc1
InChIInChI=1S/C21H24N2O6/c1-4-12-28-16-9-6-15(7-10-16)8-11-18(24)29-13-17-19(20(25)27-5-2)14(3)22-21(26)23-17/h4,6-11,14H,1,5,12-13H2,2-3H3,(H2,22,23,26)/b11-8+/t14-/m1/s1
InChIKeyZKWOSZGTEIREDY-BMGYJQCNSA-N
XLogP2.33
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7486234) is ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOc1ccc(/C=C/C(=O)OCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)cc1.
What is the InChIKey of ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZKWOSZGTEIREDY-BMGYJQCNSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-12-28-16-9-6-15(7-10-16)8-11-18(24)29-13-17-19(20(25)27-5-2)14(3)22-21(26)23-17/h4,6-11,14H,1,5,12-13H2,2-3H3,(H2,22,23,26)/b11-8+/t14-/m1/s1.
What are the key properties of ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-methyl-2-oxo-6-[[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7486234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).