methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate

C15H22N4O2 — CID 3234637

IUPACmethyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C15H22N4O2/c1-21-14(20)19-11-5-15(6-12-19)3-9-18(10-4-15)13-16-7-2-8-17-13/h2,7-8H,3-6,9-12H2,1H3
InChIKeyIKTXFVMZQNCZAK-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.93
Rot. Bonds1

About methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate

methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3234637) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3234637
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Namemethyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C15H22N4O2/c1-21-14(20)19-11-5-15(6-12-19)3-9-18(10-4-15)13-16-7-2-8-17-13/h2,7-8H,3-6,9-12H2,1H3
InChIKeyIKTXFVMZQNCZAK-UHFFFAOYSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3234637) is methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2.
What is the InChIKey of methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is IKTXFVMZQNCZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-21-14(20)19-11-5-15(6-12-19)3-9-18(10-4-15)13-16-7-2-8-17-13/h2,7-8H,3-6,9-12H2,1H3.
What are the key properties of methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3234637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).