ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate

C17H27N5O2 — CID 46995069

IUPACethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C3CCN(C)CC3)ncn2)CC1
InChIInChI=1S/C17H27N5O2/c1-3-24-17(23)22-10-8-21(9-11-22)16-12-15(18-13-19-16)14-4-6-20(2)7-5-14/h12-14H,3-11H2,1-2H3
InChIKeyPLRMSZDPUYWNMW-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.56
Rot. Bonds3

About ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 46995069) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID46995069
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Nameethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C3CCN(C)CC3)ncn2)CC1
InChIInChI=1S/C17H27N5O2/c1-3-24-17(23)22-10-8-21(9-11-22)16-12-15(18-13-19-16)14-4-6-20(2)7-5-14/h12-14H,3-11H2,1-2H3
InChIKeyPLRMSZDPUYWNMW-UHFFFAOYSA-N
XLogP1.56
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 46995069) is ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C3CCN(C)CC3)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PLRMSZDPUYWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-24-17(23)22-10-8-21(9-11-22)16-12-15(18-13-19-16)14-4-6-20(2)7-5-14/h12-14H,3-11H2,1-2H3.
What are the key properties of ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46995069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).