methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate

C13H19N5O2 — CID 66287130

IUPACmethyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCN(C3CNC3)CC2)n1
InChIInChI=1S/C13H19N5O2/c1-20-13(19)12-15-3-2-11(16-12)18-6-4-17(5-7-18)10-8-14-9-10/h2-3,10,14H,4-9H2,1H3
InChIKeyCYSOIUSYELJKTF-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.64
Rot. Bonds3

About methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate

methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate (PubChem CID 66287130) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate
PubChem CID66287130
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Namemethyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCN(C3CNC3)CC2)n1
InChIInChI=1S/C13H19N5O2/c1-20-13(19)12-15-3-2-11(16-12)18-6-4-17(5-7-18)10-8-14-9-10/h2-3,10,14H,4-9H2,1H3
InChIKeyCYSOIUSYELJKTF-UHFFFAOYSA-N
XLogP-0.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate (CID 66287130) is methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate is COC(=O)c1nccc(N2CCN(C3CNC3)CC2)n1.
What is the InChIKey of methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate?
The InChIKey is CYSOIUSYELJKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-20-13(19)12-15-3-2-11(16-12)18-6-4-17(5-7-18)10-8-14-9-10/h2-3,10,14H,4-9H2,1H3.
What are the key properties of methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate?
methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate has a molecular weight of 277.33 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 66287130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).