ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane

C22H42N4O — CID 165134657

IUPACethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane
SMILESC.CC.CC.CCN1CCC2(CC1)CCN(c1ncc(C(C)=O)cn1)CC2
InChIInChI=1S/C17H26N4O.2C2H6.CH4/c1-3-20-8-4-17(5-9-20)6-10-21(11-7-17)16-18-12-15(13-19-16)14(2)22;2*1-2;/h12-13H,3-11H2,1-2H3;2*1-2H3;1H4
InChIKeyIAMWOTDRUHFVSP-UHFFFAOYSA-N
MW378.61 g/mol
LogP5.07
Rot. Bonds3

About ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane

ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane (PubChem CID 165134657) has the molecular formula C22H42N4O and a molecular weight of 378.61 g/mol. Its IUPAC name is ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane.

Molecular Properties

Compound Nameethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane
PubChem CID165134657
Molecular FormulaC22H42N4O
Molecular Weight378.61 g/mol
Exact Mass378.34
IUPAC Nameethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane
SMILESC.CC.CC.CCN1CCC2(CC1)CCN(c1ncc(C(C)=O)cn1)CC2
InChIInChI=1S/C17H26N4O.2C2H6.CH4/c1-3-20-8-4-17(5-9-20)6-10-21(11-7-17)16-18-12-15(13-19-16)14(2)22;2*1-2;/h12-13H,3-11H2,1-2H3;2*1-2H3;1H4
InChIKeyIAMWOTDRUHFVSP-UHFFFAOYSA-N
XLogP5.07
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-(Dimethylamino)-5-pyrimidinyl)ethanone
CID 45086334
5-Acetyl-4-(2-dimethylaminomethylidene)aminopyrimidine
CID 156598329
2,2,2-Trifluoro-1-(2-(piperidin-1-yl)pyrimidin-5-yl)ethanone
CID 177684767
2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one
CID 13645650
1-(1-(5-Pyrimidinyl)-ethyl)-4-oxopiperidine
CID 18914290
3-Methyl-1-(1-pyrimidin-5-ylethyl)piperidin-4-one
CID 18914294
2-Methyl-1-(1-pyrimidin-5-ylethyl)piperidin-4-one
CID 18914306
2,2-Dimethyl-1-(pyrimid-5-yl)-butan-1-one
CID 19981121
1-[2-(Dipropylamino)pyrimidin-5-yl]ethanone
CID 21019652
1-(2-(5-Pyrimidinyl)-prop-2-yl)-4-oxopiperidine
CID 21471595
3-Methyl-1-(2-pyrimidin-5-ylethyl)piperidin-4-one
CID 53703425
1-(2-Pyrimidin-5-ylethyl)piperidin-4-one
CID 54052534

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane?
The IUPAC name of ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane (CID 165134657) is ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane.
What is the SMILES notation for ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane?
The canonical SMILES for ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane is C.CC.CC.CCN1CCC2(CC1)CCN(c1ncc(C(C)=O)cn1)CC2.
What is the InChIKey of ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane?
The InChIKey is IAMWOTDRUHFVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.2C2H6.CH4/c1-3-20-8-4-17(5-9-20)6-10-21(11-7-17)16-18-12-15(13-19-16)14(2)22;2*1-2;/h12-13H,3-11H2,1-2H3;2*1-2H3;1H4.
What are the key properties of ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane?
ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane has a molecular weight of 378.61 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane is sourced from PubChem (CID 165134657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).