N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine

C30H56N6O — CID 143595564

IUPACN-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine
SMILESC/C=N/CCCCC.C=CC(C)CN(C)CCc1nc(N2CCN(C3CCC3)CC2)ncc1CC.CO
InChIInChI=1S/C22H37N5.C7H15N.CH4O/c1-5-18(3)17-25(4)11-10-21-19(6-2)16-23-22(24-21)27-14-12-26(13-15-27)20-8-7-9-20;1-3-5-6-7-8-4-2;1-2/h5,16,18,20H,1,6-15,17H2,2-4H3;4H,3,5-7H2,1-2H3;2H,1H3/b;8-4+;
InChIKeyJPSCFORLKHGCTC-UCBLOGBOSA-N
MW516.82 g/mol
LogP4.89
Rot. Bonds13

About N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine

N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine (PubChem CID 143595564) has the molecular formula C30H56N6O and a molecular weight of 516.82 g/mol. Its IUPAC name is N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine.

Molecular Properties

Compound NameN-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine
PubChem CID143595564
Molecular FormulaC30H56N6O
Molecular Weight516.82 g/mol
Exact Mass516.45
IUPAC NameN-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine
SMILESC/C=N/CCCCC.C=CC(C)CN(C)CCc1nc(N2CCN(C3CCC3)CC2)ncc1CC.CO
InChIInChI=1S/C22H37N5.C7H15N.CH4O/c1-5-18(3)17-25(4)11-10-21-19(6-2)16-23-22(24-21)27-14-12-26(13-15-27)20-8-7-9-20;1-3-5-6-7-8-4-2;1-2/h5,16,18,20H,1,6-15,17H2,2-4H3;4H,3,5-7H2,1-2H3;2H,1H3/b;8-4+;
InChIKeyJPSCFORLKHGCTC-UCBLOGBOSA-N
XLogP4.89
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-4-methylhexa-1,4-dien-2-amine
CID 143595567
2-(4-cyclobutylpiperazin-1-yl)-6-pentyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59670431
7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670016
acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene
CID 143595419
2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene
CID 143595631
[1-(5-ethyl-4-propylpyrimidin-2-yl)piperidin-3-yl]methanamine
CID 103278793
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
CID 59670004
2-(4-cyclobutylpiperazin-1-yl)-4-propan-2-ylpyrimidine
CID 170175295
2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595355
4-butyl-6-(4-cyclobutylpiperazin-1-yl)-5-propylpyrimidine
CID 143595489
2-(4-cyclohexylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
CID 50840620
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone
CID 59670073

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine?
The IUPAC name of N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine (CID 143595564) is N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine.
What is the SMILES notation for N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine?
The canonical SMILES for N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine is C/C=N/CCCCC.C=CC(C)CN(C)CCc1nc(N2CCN(C3CCC3)CC2)ncc1CC.CO.
What is the InChIKey of N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine?
The InChIKey is JPSCFORLKHGCTC-UCBLOGBOSA-N. The full InChI is InChI=1S/C22H37N5.C7H15N.CH4O/c1-5-18(3)17-25(4)11-10-21-19(6-2)16-23-22(24-21)27-14-12-26(13-15-27)20-8-7-9-20;1-3-5-6-7-8-4-2;1-2/h5,16,18,20H,1,6-15,17H2,2-4H3;4H,3,5-7H2,1-2H3;2H,1H3/b;8-4+;.
What are the key properties of N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine?
N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine has a molecular weight of 516.82 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine is sourced from PubChem (CID 143595564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).