ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate

C20H28N8O3 — CID 72719827

IUPACethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)CC1
InChIInChI=1S/C20H28N8O3/c1-2-31-20(30)26-8-5-16(6-9-26)25-19(29)15-4-3-7-27(11-15)17-10-18(23-13-22-17)28-14-21-12-24-28/h10,12-16H,2-9,11H2,1H3,(H,25,29)
InChIKeyNBLYXNAZAXYIGI-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.01
Rot. Bonds5

About ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 72719827) has the molecular formula C20H28N8O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID72719827
Molecular FormulaC20H28N8O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Nameethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)CC1
InChIInChI=1S/C20H28N8O3/c1-2-31-20(30)26-8-5-16(6-9-26)25-19(29)15-4-3-7-27(11-15)17-10-18(23-13-22-17)28-14-21-12-24-28/h10,12-16H,2-9,11H2,1H3,(H,25,29)
InChIKeyNBLYXNAZAXYIGI-UHFFFAOYSA-N
XLogP1.01
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 72719827) is ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)CC1.
What is the InChIKey of ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is NBLYXNAZAXYIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O3/c1-2-31-20(30)26-8-5-16(6-9-26)25-19(29)15-4-3-7-27(11-15)17-10-18(23-13-22-17)28-14-21-12-24-28/h10,12-16H,2-9,11H2,1H3,(H,25,29).
What are the key properties of ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 72719827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).