ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate

C18H24N6O5S — CID 4092218

IUPACethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C18H24N6O5S/c1-5-29-18(28)24-8-6-23(7-9-24)12(25)10-30-15-13-14(19-11(2)20-15)21(3)17(27)22(4)16(13)26/h5-10H2,1-4H3
InChIKeyDSBVMMLTLOINMT-UHFFFAOYSA-N
MW436.49 g/mol
LogP-0.27
Rot. Bonds4

About ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 4092218) has the molecular formula C18H24N6O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
PubChem CID4092218
Molecular FormulaC18H24N6O5S
Molecular Weight436.49 g/mol
Exact Mass436.15
IUPAC Nameethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C18H24N6O5S/c1-5-29-18(28)24-8-6-23(7-9-24)12(25)10-30-15-13-14(19-11(2)20-15)21(3)17(27)22(4)16(13)26/h5-10H2,1-4H3
InChIKeyDSBVMMLTLOINMT-UHFFFAOYSA-N
XLogP-0.27
TPSA119.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate (CID 4092218) is ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is DSBVMMLTLOINMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O5S/c1-5-29-18(28)24-8-6-23(7-9-24)12(25)10-30-15-13-14(19-11(2)20-15)21(3)17(27)22(4)16(13)26/h5-10H2,1-4H3.
What are the key properties of ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 436.49 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 4092218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).