ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate

C14H24N6O4 — CID 78252862

IUPACethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2NC3C(=O)NC(=O)N(C)C3N2)CC1
InChIInChI=1S/C14H24N6O4/c1-3-24-14(23)20-6-4-19(5-7-20)8-9-15-10-11(16-9)18(2)13(22)17-12(10)21/h9-11,15-16H,3-8H2,1-2H3,(H,17,21,22)
InChIKeyVQBSULGFGKXINX-UHFFFAOYSA-N
MW340.38 g/mol
LogP-1.84
Rot. Bonds3

About ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 78252862) has the molecular formula C14H24N6O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate
PubChem CID78252862
Molecular FormulaC14H24N6O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Nameethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2NC3C(=O)NC(=O)N(C)C3N2)CC1
InChIInChI=1S/C14H24N6O4/c1-3-24-14(23)20-6-4-19(5-7-20)8-9-15-10-11(16-9)18(2)13(22)17-12(10)21/h9-11,15-16H,3-8H2,1-2H3,(H,17,21,22)
InChIKeyVQBSULGFGKXINX-UHFFFAOYSA-N
XLogP-1.84
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate (CID 78252862) is ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2NC3C(=O)NC(=O)N(C)C3N2)CC1.
What is the InChIKey of ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is VQBSULGFGKXINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O4/c1-3-24-14(23)20-6-4-19(5-7-20)8-9-15-10-11(16-9)18(2)13(22)17-12(10)21/h9-11,15-16H,3-8H2,1-2H3,(H,17,21,22).
What are the key properties of ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 340.38 g/mol, XLogP of -1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 78252862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).