ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate

C18H28N2O4 — CID 138969085

IUPACethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2c(c1=O)CCCCCCCCCC2
InChIInChI=1S/C18H28N2O4/c1-2-24-16(21)13-20-17(22)14-11-9-7-5-3-4-6-8-10-12-15(14)19-18(20)23/h2-13H2,1H3,(H,19,23)
InChIKeyYRRGKTNPEMFGGN-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.32
Rot. Bonds3

About ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate

ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate (PubChem CID 138969085) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate
PubChem CID138969085
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2c(c1=O)CCCCCCCCCC2
InChIInChI=1S/C18H28N2O4/c1-2-24-16(21)13-20-17(22)14-11-9-7-5-3-4-6-8-10-12-15(14)19-18(20)23/h2-13H2,1H3,(H,19,23)
InChIKeyYRRGKTNPEMFGGN-UHFFFAOYSA-N
XLogP2.32
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate (CID 138969085) is ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate is CCOC(=O)Cn1c(=O)[nH]c2c(c1=O)CCCCCCCCCC2.
What is the InChIKey of ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate?
The InChIKey is YRRGKTNPEMFGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-2-24-16(21)13-20-17(22)14-11-9-7-5-3-4-6-8-10-12-15(14)19-18(20)23/h2-13H2,1H3,(H,19,23).
What are the key properties of ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate?
ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate has a molecular weight of 336.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dioxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 138969085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).