acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine

C32H50F3N5O2 — CID 143024369

IUPACacetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine
SMILESC#C.C/C=C/C=C(\N)CC(O)(CC(C)(C)c1cc(-c2cncnc2)ccc1O)C(F)(F)F.CC.CCN(C)C.[H]/N=C/C
InChIInChI=1S/C22H26F3N3O2.C4H11N.C2H5N.C2H6.C2H2/c1-4-5-6-17(26)10-21(30,22(23,24)25)13-20(2,3)18-9-15(7-8-19(18)29)16-11-27-14-28-12-16;1-4-5(2)3;1-2-3;2*1-2/h4-9,11-12,14,29-30H,10,13,26H2,1-3H3;4H2,1-3H3;2-3H,1H3;1-2H3;1-2H/b5-4+,17-6-;;3-2+;;
InChIKeyJXMGCRPRHYHAFW-UAFCVYLTSA-N
MW593.78 g/mol
LogP7.12
Rot. Bonds8

About acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine

acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine (PubChem CID 143024369) has the molecular formula C32H50F3N5O2 and a molecular weight of 593.78 g/mol. Its IUPAC name is acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine.

Molecular Properties

Compound Nameacetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine
PubChem CID143024369
Molecular FormulaC32H50F3N5O2
Molecular Weight593.78 g/mol
Exact Mass593.39
IUPAC Nameacetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine
SMILESC#C.C/C=C/C=C(\N)CC(O)(CC(C)(C)c1cc(-c2cncnc2)ccc1O)C(F)(F)F.CC.CCN(C)C.[H]/N=C/C
InChIInChI=1S/C22H26F3N3O2.C4H11N.C2H5N.C2H6.C2H2/c1-4-5-6-17(26)10-21(30,22(23,24)25)13-20(2,3)18-9-15(7-8-19(18)29)16-11-27-14-28-12-16;1-4-5(2)3;1-2-3;2*1-2/h4-9,11-12,14,29-30H,10,13,26H2,1-3H3;4H2,1-3H3;2-3H,1H3;1-2H3;1-2H/b5-4+,17-6-;;3-2+;;
InChIKeyJXMGCRPRHYHAFW-UAFCVYLTSA-N
XLogP7.12
TPSA119.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine?
The IUPAC name of acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine (CID 143024369) is acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine.
What is the SMILES notation for acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine?
The canonical SMILES for acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine is C#C.C/C=C/C=C(\N)CC(O)(CC(C)(C)c1cc(-c2cncnc2)ccc1O)C(F)(F)F.CC.CCN(C)C.[H]/N=C/C.
What is the InChIKey of acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine?
The InChIKey is JXMGCRPRHYHAFW-UAFCVYLTSA-N. The full InChI is InChI=1S/C22H26F3N3O2.C4H11N.C2H5N.C2H6.C2H2/c1-4-5-6-17(26)10-21(30,22(23,24)25)13-20(2,3)18-9-15(7-8-19(18)29)16-11-27-14-28-12-16;1-4-5(2)3;1-2-3;2*1-2/h4-9,11-12,14,29-30H,10,13,26H2,1-3H3;4H2,1-3H3;2-3H,1H3;1-2H3;1-2H/b5-4+,17-6-;;3-2+;;.
What are the key properties of acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine?
acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine has a molecular weight of 593.78 g/mol, XLogP of 7.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine is sourced from PubChem (CID 143024369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).