2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate

C16H18N2O3S — CID 135501748

IUPAC2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate
SMILESCSc1nc(C)c(CCOC(=O)c2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O3S/c1-10-5-4-6-12(9-10)15(20)21-8-7-13-11(2)17-16(22-3)18-14(13)19/h4-6,9H,7-8H2,1-3H3,(H,17,18,19)
InChIKeyVCLFYSITBJHJJU-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.51
Rot. Bonds5

About 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate

2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate (PubChem CID 135501748) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate.

Molecular Properties

Compound Name2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate
PubChem CID135501748
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate
SMILESCSc1nc(C)c(CCOC(=O)c2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O3S/c1-10-5-4-6-12(9-10)15(20)21-8-7-13-11(2)17-16(22-3)18-14(13)19/h4-6,9H,7-8H2,1-3H3,(H,17,18,19)
InChIKeyVCLFYSITBJHJJU-UHFFFAOYSA-N
XLogP2.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
5-[2-(benzyloxy)ethyl]-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135492798
Ethyl 3-({[5-cyano-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}methyl)benzoate
CID 135552477
5-{2-[(4-fluorobenzyl)oxy]ethyl}-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135439625
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
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-chlorobenzenecarboxylate
CID 135463078
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 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate
CID 4521523
Methyl 4-(((4-hydroxy-6-methylpyrimidin-2-yl)thio)methyl)benzoate
CID 135468294

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate?
The IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate (CID 135501748) is 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate.
What is the SMILES notation for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate?
The canonical SMILES for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate is CSc1nc(C)c(CCOC(=O)c2cccc(C)c2)c(=O)[nH]1.
What is the InChIKey of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate?
The InChIKey is VCLFYSITBJHJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-5-4-6-12(9-10)15(20)21-8-7-13-11(2)17-16(22-3)18-14(13)19/h4-6,9H,7-8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate?
2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate has a molecular weight of 318.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-methylbenzoate is sourced from PubChem (CID 135501748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).