ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C20H24F2N2O5 — CID 8861029

IUPACethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@@H](c2ccc(OC(F)F)c(OCC)c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C20H24F2N2O5/c1-5-10-24-12(4)16(18(25)28-7-3)17(23-20(24)26)13-8-9-14(29-19(21)22)15(11-13)27-6-2/h5,8-9,11,17,19H,1,6-7,10H2,2-4H3,(H,23,26)/t17-/m0/s1
InChIKeyJLVARLAYYXLTGD-KRWDZBQOSA-N
MW410.42 g/mol
LogP3.78
Rot. Bonds9

About ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8861029) has the molecular formula C20H24F2N2O5 and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8861029
Molecular FormulaC20H24F2N2O5
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Nameethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@@H](c2ccc(OC(F)F)c(OCC)c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C20H24F2N2O5/c1-5-10-24-12(4)16(18(25)28-7-3)17(23-20(24)26)13-8-9-14(29-19(21)22)15(11-13)27-6-2/h5,8-9,11,17,19H,1,6-7,10H2,2-4H3,(H,23,26)/t17-/m0/s1
InChIKeyJLVARLAYYXLTGD-KRWDZBQOSA-N
XLogP3.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-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

Related Compounds

ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 9449592
ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 55428217
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 30925314
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649496
methyl 6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914608
ethyl 3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914661
ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11930636
methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241
4-[[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428106

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 8861029) is ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@@H](c2ccc(OC(F)F)c(OCC)c2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JLVARLAYYXLTGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24F2N2O5/c1-5-10-24-12(4)16(18(25)28-7-3)17(23-20(24)26)13-8-9-14(29-19(21)22)15(11-13)27-6-2/h5,8-9,11,17,19H,1,6-7,10H2,2-4H3,(H,23,26)/t17-/m0/s1.
What are the key properties of ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 410.42 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8861029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).