1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine

C21H30FN7 — CID 142996621

IUPAC1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
SMILESCC/C=C\C/N=C(/CF)c1nccn1CC1=C(CCC)C2N=C(CC)NN2C=N1
InChIInChI=1S/C21H30FN7/c1-4-7-8-10-23-17(13-22)21-24-11-12-28(21)14-18-16(9-5-2)20-26-19(6-3)27-29(20)15-25-18/h7-8,11-12,15,20H,4-6,9-10,13-14H2,1-3H3,(H,26,27)/b8-7-,23-17-
InChIKeyQEQINISHTQHJKD-UYRBJXPPSA-N
MW399.52 g/mol
LogP3.66
Rot. Bonds10

About 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine

1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine (PubChem CID 142996621) has the molecular formula C21H30FN7 and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine.

Molecular Properties

Compound Name1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
PubChem CID142996621
Molecular FormulaC21H30FN7
Molecular Weight399.52 g/mol
Exact Mass399.25
IUPAC Name1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
SMILESCC/C=C\C/N=C(/CF)c1nccn1CC1=C(CCC)C2N=C(CC)NN2C=N1
InChIInChI=1S/C21H30FN7/c1-4-7-8-10-23-17(13-22)21-24-11-12-28(21)14-18-16(9-5-2)20-26-19(6-3)27-29(20)15-25-18/h7-8,11-12,15,20H,4-6,9-10,13-14H2,1-3H3,(H,26,27)/b8-7-,23-17-
InChIKeyQEQINISHTQHJKD-UYRBJXPPSA-N
XLogP3.66
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-(6-Fluoro-3,4-dihydropyridin-2-yl)imidazol-1-yl]methyl]-8-propyl-2,3-dihydroimidazo[1,2-c]pyrimidine-3-carbonitrile
CID 70339066
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
4-[[1-ethyl-4-[1-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]-1-methyl-2H-pyrazolo[4,3-d]pyrimidine
CID 176044990
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
8-(3-Fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996713
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996742
2-(3-imidazol-1-ylpropyl)-4-methyl-3H-pyridazino[4,5-b]indolizine
CID 20075506
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181928
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine;dihydrochloride
CID 67182312

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?
The IUPAC name of 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine (CID 142996621) is 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine.
What is the SMILES notation for 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?
The canonical SMILES for 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine is CC/C=C\C/N=C(/CF)c1nccn1CC1=C(CCC)C2N=C(CC)NN2C=N1.
What is the InChIKey of 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?
The InChIKey is QEQINISHTQHJKD-UYRBJXPPSA-N. The full InChI is InChI=1S/C21H30FN7/c1-4-7-8-10-23-17(13-22)21-24-11-12-28(21)14-18-16(9-5-2)20-26-19(6-3)27-29(20)15-25-18/h7-8,11-12,15,20H,4-6,9-10,13-14H2,1-3H3,(H,26,27)/b8-7-,23-17-.
What are the key properties of 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine has a molecular weight of 399.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine is sourced from PubChem (CID 142996621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).