methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C17H20N2O5S — CID 42914688

IUPACmethyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCS(=O)(=O)C2)C(=O)NC1c1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-11-14(16(20)24-2)15(12-6-4-3-5-7-12)18-17(21)19(11)13-8-9-25(22,23)10-13/h3-7,13,15H,8-10H2,1-2H3,(H,18,21)
InChIKeyGSOVXFVRBBNQSP-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.39
Rot. Bonds3

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

methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42914688) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42914688
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namemethyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCS(=O)(=O)C2)C(=O)NC1c1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-11-14(16(20)24-2)15(12-6-4-3-5-7-12)18-17(21)19(11)13-8-9-25(22,23)10-13/h3-7,13,15H,8-10H2,1-2H3,(H,18,21)
InChIKeyGSOVXFVRBBNQSP-UHFFFAOYSA-N
XLogP1.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902578
methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 8651102
ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914682
methyl (6R)-3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902566
methyl 3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17475930
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 39822640
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 24665446
methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 51683439
methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30798424
methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30749999

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42914688) is methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C2CCS(=O)(=O)C2)C(=O)NC1c1ccccc1.
What is the InChIKey of methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GSOVXFVRBBNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-11-14(16(20)24-2)15(12-6-4-3-5-7-12)18-17(21)19(11)13-8-9-25(22,23)10-13/h3-7,13,15H,8-10H2,1-2H3,(H,18,21).
What are the key properties of methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42914688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).