ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile

C22H27N5O — CID 143251518

IUPACethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile
SMILESCC.N#Cc1ccccc1CN1C(=O)N2CC=CN=C2C=C1N1CCCCC1
InChIInChI=1S/C20H21N5O.C2H6/c21-14-16-7-2-3-8-17(16)15-25-19(23-10-4-1-5-11-23)13-18-22-9-6-12-24(18)20(25)26;1-2/h2-3,6-9,13H,1,4-5,10-12,15H2;1-2H3
InChIKeyHGUKJWMUUAVIIM-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.08
Rot. Bonds3

About ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile

ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile (PubChem CID 143251518) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Nameethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile
PubChem CID143251518
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Nameethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile
SMILESCC.N#Cc1ccccc1CN1C(=O)N2CC=CN=C2C=C1N1CCCCC1
InChIInChI=1S/C20H21N5O.C2H6/c21-14-16-7-2-3-8-17(16)15-25-19(23-10-4-1-5-11-23)13-18-22-9-6-12-24(18)20(25)26;1-2/h2-3,6-9,13H,1,4-5,10-12,15H2;1-2H3
InChIKeyHGUKJWMUUAVIIM-UHFFFAOYSA-N
XLogP4.08
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile with MolForge

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Related Compounds

2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile
CID 143251522
2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile
CID 143251511
2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile
CID 143251525
3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one
CID 11545138
2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 66856510
2-[(3-methyl-2-oxo-7-piperidin-1-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzonitrile
CID 123666107
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 118182749
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2-methylidene-4H-pyrimidin-1-yl]methyl]benzonitrile
CID 126639882
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(7-oxo-5-piperidin-1-ylpyrazolo[1,5-c]pyrimidin-6-yl)methyl]benzonitrile
CID 143251504
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile?
The IUPAC name of ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile (CID 143251518) is ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile.
What is the SMILES notation for ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile?
The canonical SMILES for ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile is CC.N#Cc1ccccc1CN1C(=O)N2CC=CN=C2C=C1N1CCCCC1.
What is the InChIKey of ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile?
The InChIKey is HGUKJWMUUAVIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.C2H6/c21-14-16-7-2-3-8-17(16)15-25-19(23-10-4-1-5-11-23)13-18-22-9-6-12-24(18)20(25)26;1-2/h2-3,6-9,13H,1,4-5,10-12,15H2;1-2H3.
What are the key properties of ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile?
ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 143251518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).