(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate

C21H22N4O6S — CID 46675238

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate
SMILESCn1c(COC(=O)c2ccccc2SCc2cc(=O)n(C)c(=O)n2C)cc(=O)n(C)c1=O
InChIInChI=1S/C21H22N4O6S/c1-22-13(9-17(26)24(3)20(22)29)11-31-19(28)15-7-5-6-8-16(15)32-12-14-10-18(27)25(4)21(30)23(14)2/h5-10H,11-12H2,1-4H3
InChIKeyPNVSAVNRGIJNOW-UHFFFAOYSA-N
MW458.50 g/mol
LogP0.13
Rot. Bonds6

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate (PubChem CID 46675238) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate
PubChem CID46675238
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate
SMILESCn1c(COC(=O)c2ccccc2SCc2cc(=O)n(C)c(=O)n2C)cc(=O)n(C)c1=O
InChIInChI=1S/C21H22N4O6S/c1-22-13(9-17(26)24(3)20(22)29)11-31-19(28)15-7-5-6-8-16(15)32-12-14-10-18(27)25(4)21(30)23(14)2/h5-10H,11-12H2,1-4H3
InChIKeyPNVSAVNRGIJNOW-UHFFFAOYSA-N
XLogP0.13
TPSA114.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate
CID 166192356
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 46687610
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 46675193
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 24577053
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55479239
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55477191
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283740
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(4-chlorophenoxy)acetate
CID 46675333
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46675086
(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444206
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46675197

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate (CID 46675238) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate is Cn1c(COC(=O)c2ccccc2SCc2cc(=O)n(C)c(=O)n2C)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate?
The InChIKey is PNVSAVNRGIJNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-22-13(9-17(26)24(3)20(22)29)11-31-19(28)15-7-5-6-8-16(15)32-12-14-10-18(27)25(4)21(30)23(14)2/h5-10H,11-12H2,1-4H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate has a molecular weight of 458.50 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 46675238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).