5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile

C16H23N5O3S — CID 131651132

IUPAC5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(c1cnc(C#N)nc1)CC2
InChIInChI=1S/C16H23N5O3S/c1-24-11-13-10-21(25(2,22)23)12-16(13)3-5-20(6-4-16)14-8-18-15(7-17)19-9-14/h8-9,13H,3-6,10-12H2,1-2H3
InChIKeyXZWQIKUCNFXPGI-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.47
Rot. Bonds4

About 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile

5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile (PubChem CID 131651132) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile
PubChem CID131651132
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(c1cnc(C#N)nc1)CC2
InChIInChI=1S/C16H23N5O3S/c1-24-11-13-10-21(25(2,22)23)12-16(13)3-5-20(6-4-16)14-8-18-15(7-17)19-9-14/h8-9,13H,3-6,10-12H2,1-2H3
InChIKeyXZWQIKUCNFXPGI-UHFFFAOYSA-N
XLogP0.47
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4S)-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile
CID 124798294
(4S)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 124820856
5-[[(4S)-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole
CID 124811620
[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone
CID 131651865
8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823722
2-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decane
CID 91915843
5-(methoxymethyl)-9-methylsulfonyl-3-oxa-9-azaspiro[5.5]undecane
CID 131650714
8-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 133139574
4-(methoxymethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,8-diazaspiro[4.5]decane
CID 91922029
2-(3-chloro-4-methoxyphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91910511
4-(methoxymethyl)-2,8-bis(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131678234
2-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole
CID 131663345

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile (CID 131651132) is 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile is COCC1CN(S(C)(=O)=O)CC12CCN(c1cnc(C#N)nc1)CC2.
What is the InChIKey of 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile?
The InChIKey is XZWQIKUCNFXPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-24-11-13-10-21(25(2,22)23)12-16(13)3-5-20(6-4-16)14-8-18-15(7-17)19-9-14/h8-9,13H,3-6,10-12H2,1-2H3.
What are the key properties of 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile?
5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile has a molecular weight of 365.46 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 131651132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).