methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C20H20N2O5S — CID 39822640

IUPACmethyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(S(C)(=O)=O)cc2)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-13-17(19(23)27-2)18(14-7-5-4-6-8-14)21-20(24)22(13)15-9-11-16(12-10-15)28(3,25)26/h4-12,18H,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyHPGLDZOQIOSCEP-GOSISDBHSA-N
MW400.46 g/mol
LogP2.81
Rot. Bonds4

About methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 39822640) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID39822640
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(S(C)(=O)=O)cc2)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-13-17(19(23)27-2)18(14-7-5-4-6-8-14)21-20(24)22(13)15-9-11-16(12-10-15)28(3,25)26/h4-12,18H,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyHPGLDZOQIOSCEP-GOSISDBHSA-N
XLogP2.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 46839013
methyl (6R)-6-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449334
methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914688
ethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4565996
methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42935356
methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 27174436
methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17488582
methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 8651102

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 39822640) is methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(S(C)(=O)=O)cc2)C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HPGLDZOQIOSCEP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-13-17(19(23)27-2)18(14-7-5-4-6-8-14)21-20(24)22(13)15-9-11-16(12-10-15)28(3,25)26/h4-12,18H,1-3H3,(H,21,24)/t18-/m1/s1.
What are the key properties of methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 39822640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).