(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C15H20N6O2 — CID 97385934

IUPAC(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1cnc(N2CCOC[C@@]3(CC[C@H](Cn4cncn4)O3)C2)nc1
InChIInChI=1S/C15H20N6O2/c1-4-17-14(18-5-1)20-6-7-22-10-15(9-20)3-2-13(23-15)8-21-12-16-11-19-21/h1,4-5,11-13H,2-3,6-10H2/t13-,15-/m1/s1
InChIKeyORJAYHUMOHHUCS-UKRRQHHQSA-N
MW316.36 g/mol
LogP0.52
Rot. Bonds3

About (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 97385934) has the molecular formula C15H20N6O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID97385934
Molecular FormulaC15H20N6O2
Molecular Weight316.36 g/mol
Exact Mass316.16
IUPAC Name(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1cnc(N2CCOC[C@@]3(CC[C@H](Cn4cncn4)O3)C2)nc1
InChIInChI=1S/C15H20N6O2/c1-4-17-14(18-5-1)20-6-7-22-10-15(9-20)3-2-13(23-15)8-21-12-16-11-19-21/h1,4-5,11-13H,2-3,6-10H2/t13-,15-/m1/s1
InChIKeyORJAYHUMOHHUCS-UKRRQHHQSA-N
XLogP0.52
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 134078407
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452248
(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452200
(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
N-(furan-2-ylmethyl)-N-methyl-1-[(2S,5S)-7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 98823067
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935
(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452047
7-ethylsulfonyl-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131656776
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645999
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 97385934) is (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is c1cnc(N2CCOC[C@@]3(CC[C@H](Cn4cncn4)O3)C2)nc1.
What is the InChIKey of (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is ORJAYHUMOHHUCS-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-4-17-14(18-5-1)20-6-7-22-10-15(9-20)3-2-13(23-15)8-21-12-16-11-19-21/h1,4-5,11-13H,2-3,6-10H2/t13-,15-/m1/s1.
What are the key properties of (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 316.36 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 97385934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).