4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile

C22H25N5O — CID 131682503

IUPAC4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile
SMILESCc1cncnc1N1CCCC2(CCCN2C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N5O/c1-17-15-24-16-25-20(17)26-11-2-8-22(10-13-26)9-3-12-27(22)21(28)19-6-4-18(14-23)5-7-19/h4-7,15-16H,2-3,8-13H2,1H3
InChIKeyXOTYFVFCOBNVFI-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.32
Rot. Bonds2

About 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile

4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile (PubChem CID 131682503) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile
PubChem CID131682503
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile
SMILESCc1cncnc1N1CCCC2(CCCN2C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N5O/c1-17-15-24-16-25-20(17)26-11-2-8-22(10-13-26)9-3-12-27(22)21(28)19-6-4-18(14-23)5-7-19/h4-7,15-16H,2-3,8-13H2,1H3
InChIKeyXOTYFVFCOBNVFI-UHFFFAOYSA-N
XLogP3.32
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481
1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167962167
(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone
CID 131679286
5-cyano-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide
CID 170207571
(3R)-3-methyl-1-(5-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 126704475
4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid
CID 119186646
6-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pyridazine-3-carbonitrile
CID 163350137
1,7-diazaspiro[4.4]nonan-1-yl-(4-methylphenyl)methanone
CID 121451704
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-5-methylpyridine-3-carbonitrile
CID 143982857
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone
CID 158237203

Frequently Asked Questions

What is the IUPAC name of 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile?
The IUPAC name of 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile (CID 131682503) is 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile is Cc1cncnc1N1CCCC2(CCCN2C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile?
The InChIKey is XOTYFVFCOBNVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-17-15-24-16-25-20(17)26-11-2-8-22(10-13-26)9-3-12-27(22)21(28)19-6-4-18(14-23)5-7-19/h4-7,15-16H,2-3,8-13H2,1H3.
What are the key properties of 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile?
4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile has a molecular weight of 375.48 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile is sourced from PubChem (CID 131682503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).