benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate

C18H18N4O4S — CID 5310558

IUPACbenzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H18N4O4S/c1-11-19-15-14(17(24)22(3)18(25)21(15)2)16(20-11)27-10-13(23)26-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyBAMGCRSVEHFMFG-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.17
Rot. Bonds5

About benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate

benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate (PubChem CID 5310558) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate
PubChem CID5310558
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Namebenzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H18N4O4S/c1-11-19-15-14(17(24)22(3)18(25)21(15)2)16(20-11)27-10-13(23)26-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyBAMGCRSVEHFMFG-UHFFFAOYSA-N
XLogP1.17
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate (CID 5310558) is benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate is Cc1nc(SCC(=O)OCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate?
The InChIKey is BAMGCRSVEHFMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-11-19-15-14(17(24)22(3)18(25)21(15)2)16(20-11)27-10-13(23)26-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate?
benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate has a molecular weight of 386.43 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetate is sourced from PubChem (CID 5310558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).