3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile

C19H21N5O — CID 131643298

IUPAC3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCC3(C2)CN(c2ccncn2)CCO3)c1
InChIInChI=1S/C19H21N5O/c20-12-16-3-1-4-17(11-16)23-8-2-6-19(13-23)14-24(9-10-25-19)18-5-7-21-15-22-18/h1,3-5,7,11,15H,2,6,8-10,13-14H2
InChIKeyHPERJZNGQBWNDI-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.22
Rot. Bonds2

About 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile

3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile (PubChem CID 131643298) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile
PubChem CID131643298
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCC3(C2)CN(c2ccncn2)CCO3)c1
InChIInChI=1S/C19H21N5O/c20-12-16-3-1-4-17(11-16)23-8-2-6-19(13-23)14-24(9-10-25-19)18-5-7-21-15-22-18/h1,3-5,7,11,15H,2,6,8-10,13-14H2
InChIKeyHPERJZNGQBWNDI-UHFFFAOYSA-N
XLogP2.22
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-pyrimidin-2-yl-4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134077831
8-(3-cyanophenyl)-N,N-dimethyl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 131650245
3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile
CID 134072933
4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118740875
(6S)-8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372435
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
N,N-dimethyl-6-(4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridin-3-amine
CID 131652734
(6R)-8-(3-fluoro-2-pyridinyl)-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396447
8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747256
6-(2-methyl-2-phenylmorpholin-4-yl)pyridine-3-carbonitrile
CID 133379476
2-pyrimidin-4-yl-2,8-diazaspiro[5.5]undecane
CID 102850610
3-(2-bromomorpholin-4-yl)benzonitrile
CID 174771255

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile?
The IUPAC name of 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile (CID 131643298) is 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile.
What is the SMILES notation for 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile?
The canonical SMILES for 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile is N#Cc1cccc(N2CCCC3(C2)CN(c2ccncn2)CCO3)c1.
What is the InChIKey of 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile?
The InChIKey is HPERJZNGQBWNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c20-12-16-3-1-4-17(11-16)23-8-2-6-19(13-23)14-24(9-10-25-19)18-5-7-21-15-22-18/h1,3-5,7,11,15H,2,6,8-10,13-14H2.
What are the key properties of 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile?
3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile is sourced from PubChem (CID 131643298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).