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

C15H15ClN2O3S — CID 135463078

IUPAC2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate
SMILESCSc1nc(C)c(CCOC(=O)c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN2O3S/c1-9-12(13(19)18-15(17-9)22-2)6-7-21-14(20)10-4-3-5-11(16)8-10/h3-5,8H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyDQPCAISWNAUIAP-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.85
Rot. Bonds5

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

2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate (PubChem CID 135463078) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate
PubChem CID135463078
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate
SMILESCSc1nc(C)c(CCOC(=O)c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN2O3S/c1-9-12(13(19)18-15(17-9)22-2)6-7-21-14(20)10-4-3-5-11(16)8-10/h3-5,8H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyDQPCAISWNAUIAP-UHFFFAOYSA-N
XLogP2.85
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.85
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
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
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-chlorobenzoate
CID 2653767
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-chlorobenzoate
CID 7477061
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-chlorobenzoate
CID 7484268
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-chlorobenzoate
CID 7506363
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 3-chlorobenzoate
CID 20946315
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-chlorobenzoate
CID 46339753
3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)propyl benzoate
CID 140098007
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-dichlorobenzoate
CID 7724328
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-chlorobenzoate
CID 8426011

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate?
The IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate (CID 135463078) is 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate.
What is the SMILES notation for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate?
The canonical SMILES for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate is CSc1nc(C)c(CCOC(=O)c2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate?
The InChIKey is DQPCAISWNAUIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-9-12(13(19)18-15(17-9)22-2)6-7-21-14(20)10-4-3-5-11(16)8-10/h3-5,8H,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate?
2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate has a molecular weight of 338.82 g/mol, XLogP of 2.85, 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-chlorobenzoate is sourced from PubChem (CID 135463078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).