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

C22H30N6O3 — CID 90519953

IUPACethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)C1
InChIInChI=1S/C22H30N6O3/c1-3-31-22(30)18-5-4-9-27(14-18)21(29)17-6-10-26(11-7-17)19-13-20(25-15-24-19)28-12-8-23-16(28)2/h8,12-13,15,17-18H,3-7,9-11,14H2,1-2H3
InChIKeyVXRRMQMYDVIKLP-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.99
Rot. Bonds5

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

ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 90519953) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID90519953
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Nameethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)C1
InChIInChI=1S/C22H30N6O3/c1-3-31-22(30)18-5-4-9-27(14-18)21(29)17-6-10-26(11-7-17)19-13-20(25-15-24-19)28-12-8-23-16(28)2/h8,12-13,15,17-18H,3-7,9-11,14H2,1-2H3
InChIKeyVXRRMQMYDVIKLP-UHFFFAOYSA-N
XLogP1.99
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate (CID 90519953) is ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)C1.
What is the InChIKey of ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is VXRRMQMYDVIKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-3-31-22(30)18-5-4-9-27(14-18)21(29)17-6-10-26(11-7-17)19-13-20(25-15-24-19)28-12-8-23-16(28)2/h8,12-13,15,17-18H,3-7,9-11,14H2,1-2H3.
What are the key properties of ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 90519953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).