methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H22F2N2O6 — CID 30925314

IUPACmethyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCN1C(=O)N[C@@H](c2ccc(OC(F)F)c(OC)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H22F2N2O6/c1-10-14(16(23)27-4)15(21-18(24)22(10)7-8-25-2)11-5-6-12(28-17(19)20)13(9-11)26-3/h5-6,9,15,17H,7-8H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyQGNGYYOUSOFDLH-HNNXBMFYSA-N
MW400.38 g/mol
LogP2.46
Rot. Bonds8

About methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 30925314) has the molecular formula C18H22F2N2O6 and a molecular weight of 400.38 g/mol. Its IUPAC name is methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID30925314
Molecular FormulaC18H22F2N2O6
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Namemethyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCN1C(=O)N[C@@H](c2ccc(OC(F)F)c(OC)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H22F2N2O6/c1-10-14(16(23)27-4)15(21-18(24)22(10)7-8-25-2)11-5-6-12(28-17(19)20)13(9-11)26-3/h5-6,9,15,17H,7-8H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyQGNGYYOUSOFDLH-HNNXBMFYSA-N
XLogP2.46
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428106
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
2-methoxyethyl (6S)-6-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864503
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354816
methyl (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25352996
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 55428217
methyl (6R)-6-[4-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694291
2-methoxyethyl (6S)-6-(4-methoxycarbonylphenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32954920
methyl (6S)-6-(2,3-dimethoxyphenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41023264
methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810970

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 30925314) is methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCN1C(=O)N[C@@H](c2ccc(OC(F)F)c(OC)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QGNGYYOUSOFDLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F2N2O6/c1-10-14(16(23)27-4)15(21-18(24)22(10)7-8-25-2)11-5-6-12(28-17(19)20)13(9-11)26-3/h5-6,9,15,17H,7-8H2,1-4H3,(H,21,24)/t15-/m0/s1.
What are the key properties of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 30925314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).