ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C23H22N2O5 — CID 164827705

IUPACethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN(C)C(=O)NC1c1ccc(OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C23H22N2O5/c1-3-29-22(27)19-15-25(2)23(28)24-21(19)17-10-12-18(13-11-17)30-20(26)14-9-16-7-5-4-6-8-16/h4-15,21H,3H2,1-2H3,(H,24,28)
InChIKeyKPGBFAZPXJBWQV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.45
Rot. Bonds6

About ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 164827705) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID164827705
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN(C)C(=O)NC1c1ccc(OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C23H22N2O5/c1-3-29-22(27)19-15-25(2)23(28)24-21(19)17-10-12-18(13-11-17)30-20(26)14-9-16-7-5-4-6-8-16/h4-15,21H,3H2,1-2H3,(H,24,28)
InChIKeyKPGBFAZPXJBWQV-UHFFFAOYSA-N
XLogP3.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42506597
ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7860696
6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one
CID 42650083
3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
CID 13258434
(6R)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569166
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 164827705) is ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=CN(C)C(=O)NC1c1ccc(OC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KPGBFAZPXJBWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-29-22(27)19-15-25(2)23(28)24-21(19)17-10-12-18(13-11-17)30-20(26)14-9-16-7-5-4-6-8-16/h4-15,21H,3H2,1-2H3,(H,24,28).
What are the key properties of ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 164827705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).