[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C23H25N5O5S — CID 55374056

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCCn1c(=O)c(C(=O)COC(=O)CSc2nc(C)cc(C)n2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H25N5O5S/c1-4-27-21(31)19(20(24)28(23(27)32)11-16-8-6-5-7-9-16)17(29)12-33-18(30)13-34-22-25-14(2)10-15(3)26-22/h5-10H,4,11-13,24H2,1-3H3
InChIKeyRMNOTOKCWSKSAW-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.59
Rot. Bonds9

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 55374056) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID55374056
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCCn1c(=O)c(C(=O)COC(=O)CSc2nc(C)cc(C)n2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H25N5O5S/c1-4-27-21(31)19(20(24)28(23(27)32)11-16-8-6-5-7-9-16)17(29)12-33-18(30)13-34-22-25-14(2)10-15(3)26-22/h5-10H,4,11-13,24H2,1-3H3
InChIKeyRMNOTOKCWSKSAW-UHFFFAOYSA-N
XLogP1.59
TPSA139.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 55374056) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is CCn1c(=O)c(C(=O)COC(=O)CSc2nc(C)cc(C)n2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is RMNOTOKCWSKSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-4-27-21(31)19(20(24)28(23(27)32)11-16-8-6-5-7-9-16)17(29)12-33-18(30)13-34-22-25-14(2)10-15(3)26-22/h5-10H,4,11-13,24H2,1-3H3.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 483.55 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 55374056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).