(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

C15H15ClN2O6S — CID 46675193

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCn1c(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15ClN2O6S/c1-17-9(6-13(19)18(2)15(17)21)8-24-14(20)11-7-10(25(3,22)23)4-5-12(11)16/h4-7H,8H2,1-3H3
InChIKeyYMSMJFDAYZBCNI-UHFFFAOYSA-N
MW386.81 g/mol
LogP0.50
Rot. Bonds4

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 46675193) has the molecular formula C15H15ClN2O6S and a molecular weight of 386.81 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID46675193
Molecular FormulaC15H15ClN2O6S
Molecular Weight386.81 g/mol
Exact Mass386.03
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCn1c(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15ClN2O6S/c1-17-9(6-13(19)18(2)15(17)21)8-24-14(20)11-7-10(25(3,22)23)4-5-12(11)16/h4-7H,8H2,1-3H3
InChIKeyYMSMJFDAYZBCNI-UHFFFAOYSA-N
XLogP0.50
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 46687610
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate
CID 46675238
(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7466287
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 30022480
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(4-chlorophenoxy)acetate
CID 46675333
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate
CID 166192356
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311680
(4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 167944826
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55479274

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 46675193) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is Cn1c(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is YMSMJFDAYZBCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O6S/c1-17-9(6-13(19)18(2)15(17)21)8-24-14(20)11-7-10(25(3,22)23)4-5-12(11)16/h4-7H,8H2,1-3H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 386.81 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 46675193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).