methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate

C15H18N2O2S — CID 14415463

IUPACmethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1
InChIInChI=1S/C15H18N2O2S/c1-10-12(14(18)19-3)13(11-8-6-5-7-9-11)17(2)15(16-10)20-4/h5-9,13H,1-4H3
InChIKeyDQAQBUXZCZTWCN-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.84
Rot. Bonds2

About methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate

methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 14415463) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID14415463
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1
InChIInChI=1S/C15H18N2O2S/c1-10-12(14(18)19-3)13(11-8-6-5-7-9-11)17(2)15(16-10)20-4/h5-9,13H,1-4H3
InChIKeyDQAQBUXZCZTWCN-UHFFFAOYSA-N
XLogP2.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 6936940
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21177838
methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 102302793
methyl (5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7166452
methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140260
methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3163351
methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3898773
methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442765
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
methyl 7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3611734

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate (CID 14415463) is methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1.
What is the InChIKey of methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is DQAQBUXZCZTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-12(14(18)19-3)13(11-8-6-5-7-9-11)17(2)15(16-10)20-4/h5-9,13H,1-4H3.
What are the key properties of methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 14415463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).