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

C19H21F2N2O6- — CID 8649757

IUPAC4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
SMILESCOCCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1c(F)cccc1F
InChIInChI=1S/C19H22F2N2O6/c1-11-15(18(26)29-10-9-28-2)17(16-12(20)5-3-6-13(16)21)22-19(27)23(11)8-4-7-14(24)25/h3,5-6,17H,4,7-10H2,1-2H3,(H,22,27)(H,24,25)/p-1/t17-/m1/s1
InChIKeyCGOZJCASGNISDL-QGZVFWFLSA-M
MW411.38 g/mol
LogP1.02
Rot. Bonds9

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

4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate (PubChem CID 8649757) has the molecular formula C19H21F2N2O6- and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate.

Molecular Properties

Compound Name4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
PubChem CID8649757
Molecular FormulaC19H21F2N2O6-
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
SMILESCOCCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1c(F)cccc1F
InChIInChI=1S/C19H22F2N2O6/c1-11-15(18(26)29-10-9-28-2)17(16-12(20)5-3-6-13(16)21)22-19(27)23(11)8-4-7-14(24)25/h3,5-6,17H,4,7-10H2,1-2H3,(H,22,27)(H,24,25)/p-1/t17-/m1/s1
InChIKeyCGOZJCASGNISDL-QGZVFWFLSA-M
XLogP1.02
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
2-methoxyethyl 3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 43001490
4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649620
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649507
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175
4-[(6R)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649670
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
2-methoxyethyl 3-butyl-6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3925734
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649467
2-methoxyethyl 6-(2,6-difluorophenyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995957
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8823332

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
The IUPAC name of 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate (CID 8649757) is 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate.
What is the SMILES notation for 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
The canonical SMILES for 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate is COCCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1c(F)cccc1F.
What is the InChIKey of 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
The InChIKey is CGOZJCASGNISDL-QGZVFWFLSA-M. The full InChI is InChI=1S/C19H22F2N2O6/c1-11-15(18(26)29-10-9-28-2)17(16-12(20)5-3-6-13(16)21)22-19(27)23(11)8-4-7-14(24)25/h3,5-6,17H,4,7-10H2,1-2H3,(H,22,27)(H,24,25)/p-1/t17-/m1/s1.
What are the key properties of 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate?
4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate has a molecular weight of 411.38 g/mol, XLogP of 1.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate is sourced from PubChem (CID 8649757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).