4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

C18H20F2N2O6 — CID 8649685

IUPAC4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1ccccc1OC(F)F
InChIInChI=1S/C18H20F2N2O6/c1-10-14(16(25)27-2)15(11-6-3-4-7-12(11)28-17(19)20)21-18(26)22(10)9-5-8-13(23)24/h3-4,6-7,15,17H,5,8-9H2,1-2H3,(H,21,26)(H,23,24)/t15-/m1/s1
InChIKeyFPCBNUGBZLORMF-OAHLLOKOSA-N
MW398.36 g/mol
LogP2.67
Rot. Bonds8

About 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 8649685) has the molecular formula C18H20F2N2O6 and a molecular weight of 398.36 g/mol. Its IUPAC name is 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID8649685
Molecular FormulaC18H20F2N2O6
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1ccccc1OC(F)F
InChIInChI=1S/C18H20F2N2O6/c1-10-14(16(25)27-2)15(11-6-3-4-7-12(11)28-17(19)20)21-18(26)22(10)9-5-8-13(23)24/h3-4,6-7,15,17H,5,8-9H2,1-2H3,(H,21,26)(H,23,24)/t15-/m1/s1
InChIKeyFPCBNUGBZLORMF-OAHLLOKOSA-N
XLogP2.67
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649709
3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863894
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8947585
4-[(6R)-5-methoxycarbonyl-4-methyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8863697
4-[(6R)-6-(2,4-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649691
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531
4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51925266
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
ethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2386551
4-[6-(2,3-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461693
methyl 6-[2-[[2-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235456

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 8649685) is 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1ccccc1OC(F)F.
What is the InChIKey of 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is FPCBNUGBZLORMF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20F2N2O6/c1-10-14(16(25)27-2)15(11-6-3-4-7-12(11)28-17(19)20)21-18(26)22(10)9-5-8-13(23)24/h3-4,6-7,15,17H,5,8-9H2,1-2H3,(H,21,26)(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 398.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 8649685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).