N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane

C20H27N5 — CID 145079533

IUPACN-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane
SMILESCC.c1ccc(C/N=C2\Nc3ncncc3NC23CCCCC3)cc1
InChIInChI=1S/C18H21N5.C2H6/c1-3-7-14(8-4-1)11-20-17-18(9-5-2-6-10-18)23-15-12-19-13-21-16(15)22-17;1-2/h1,3-4,7-8,12-13,23H,2,5-6,9-11H2,(H,19,20,21,22);1-2H3
InChIKeyXKCKHMAYIZYETE-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.64
Rot. Bonds2

About N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane

N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane (PubChem CID 145079533) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane.

Molecular Properties

Compound NameN-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane
PubChem CID145079533
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC NameN-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane
SMILESCC.c1ccc(C/N=C2\Nc3ncncc3NC23CCCCC3)cc1
InChIInChI=1S/C18H21N5.C2H6/c1-3-7-14(8-4-1)11-20-17-18(9-5-2-6-10-18)23-15-12-19-13-21-16(15)22-17;1-2/h1,3-4,7-8,12-13,23H,2,5-6,9-11H2,(H,19,20,21,22);1-2H3
InChIKeyXKCKHMAYIZYETE-UHFFFAOYSA-N
XLogP4.64
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane
CID 145079170
N-benzylspiro[5,8-dihydropyrido[3,2-d]pyrimidine-7,1'-cyclohexane]-6-imine
CID 147154425
N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105195
N-(pyrimidin-4-ylmethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105542
N-(pyridazin-4-ylmethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105530
3-benzyliminospiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-amine;ethane
CID 145079364
N-benzyl-5,7-dichlorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137104775
(2R)-3-benzylimino-N,N-dimethylspiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-sulfonamide
CID 136872896
N-(2-phenylethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137091697
(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one
CID 136730643
N-[(2-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137104770
N-[(3,4-dichlorophenyl)methyl]spiro[4,7-dihydro-[1,3]thiazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine;ethane
CID 145079161

Frequently Asked Questions

What is the IUPAC name of N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane?
The IUPAC name of N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane (CID 145079533) is N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane.
What is the SMILES notation for N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane?
The canonical SMILES for N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane is CC.c1ccc(C/N=C2\Nc3ncncc3NC23CCCCC3)cc1.
What is the InChIKey of N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane?
The InChIKey is XKCKHMAYIZYETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.C2H6/c1-3-7-14(8-4-1)11-20-17-18(9-5-2-6-10-18)23-15-12-19-13-21-16(15)22-17;1-2/h1,3-4,7-8,12-13,23H,2,5-6,9-11H2,(H,19,20,21,22);1-2H3.
What are the key properties of N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane?
N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane has a molecular weight of 337.47 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane is sourced from PubChem (CID 145079533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).