methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate

C16H18N2O3S — CID 4521523

IUPACmethyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(C)c(C)c(=O)n2C)c1
InChIInChI=1S/C16H18N2O3S/c1-10-11(2)17-16(18(3)14(10)19)22-9-12-6-5-7-13(8-12)15(20)21-4/h5-8H,9H2,1-4H3
InChIKeyZWZIUMWTGSSSEK-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.48
Rot. Bonds4

About methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 4521523) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID4521523
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(C)c(C)c(=O)n2C)c1
InChIInChI=1S/C16H18N2O3S/c1-10-11(2)17-16(18(3)14(10)19)22-9-12-6-5-7-13(8-12)15(20)21-4/h5-8H,9H2,1-4H3
InChIKeyZWZIUMWTGSSSEK-UHFFFAOYSA-N
XLogP2.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetate
CID 4464299
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-methylbenzoate
CID 2659529
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-fluorobenzoate
CID 16026788
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-methylbenzenecarboxylate
CID 135501748
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
Methyl 3-(((5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135816285
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
methyl 4-[[4-[(3,5-dimethylphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310598
methyl 4-[[4-[(3,5-dimethylphenyl)methyl]-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310606
Methyl 4-(((4-hydroxy-6-methylpyrimidin-2-yl)thio)methyl)benzoate
CID 135468294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate (CID 4521523) is methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nc(C)c(C)c(=O)n2C)c1.
What is the InChIKey of methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is ZWZIUMWTGSSSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-11(2)17-16(18(3)14(10)19)22-9-12-6-5-7-13(8-12)15(20)21-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 4521523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).