methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H19FN2O3 — CID 16759680

IUPACmethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H19FN2O3/c1-13-17(19(24)26-2)18(15-9-6-10-16(21)11-15)22-20(25)23(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyGKDAJGLNWHIGMP-SFHVURJKSA-N
MW354.38 g/mol
LogP3.54
Rot. Bonds4

About methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 16759680) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID16759680
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H19FN2O3/c1-13-17(19(24)26-2)18(15-9-6-10-16(21)11-15)22-20(25)23(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyGKDAJGLNWHIGMP-SFHVURJKSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 16759680) is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(F)c1.
What is the InChIKey of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GKDAJGLNWHIGMP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-13-17(19(24)26-2)18(15-9-6-10-16(21)11-15)22-20(25)23(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 16759680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).