4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate

C18H19F2N2O5- — CID 8649620

IUPAC4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N2O5/c1-3-27-17(25)15-10(2)22(8-4-5-14(23)24)18(26)21-16(15)12-7-6-11(19)9-13(12)20/h6-7,9,16H,3-5,8H2,1-2H3,(H,21,26)(H,23,24)/p-1/t16-/m0/s1
InChIKeyJKHPZXKBMIPBDX-INIZCTEOSA-M
MW381.36 g/mol
LogP1.40
Rot. Bonds7

About 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate

4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate (PubChem CID 8649620) has the molecular formula C18H19F2N2O5- and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate.

Molecular Properties

Compound Name4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
PubChem CID8649620
Molecular FormulaC18H19F2N2O5-
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Name4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N2O5/c1-3-27-17(25)15-10(2)22(8-4-5-14(23)24)18(26)21-16(15)12-7-6-11(19)9-13(12)20/h6-7,9,16H,3-5,8H2,1-2H3,(H,21,26)(H,23,24)/p-1/t16-/m0/s1
InChIKeyJKHPZXKBMIPBDX-INIZCTEOSA-M
XLogP1.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate 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 (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863838
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427
4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649757
ethyl 6-(2-fluorophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 614962
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531
ethyl 6-(4-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17398886
4-[(6R)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649670
ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158280
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl (4R)-4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 9449227

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
The IUPAC name of 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate (CID 8649620) is 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate.
What is the SMILES notation for 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
The canonical SMILES for 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate is CCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccc(F)cc1F.
What is the InChIKey of 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
The InChIKey is JKHPZXKBMIPBDX-INIZCTEOSA-M. The full InChI is InChI=1S/C18H20F2N2O5/c1-3-27-17(25)15-10(2)22(8-4-5-14(23)24)18(26)21-16(15)12-7-6-11(19)9-13(12)20/h6-7,9,16H,3-5,8H2,1-2H3,(H,21,26)(H,23,24)/p-1/t16-/m0/s1.
What are the key properties of 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate has a molecular weight of 381.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate is sourced from PubChem (CID 8649620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).