1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine

C21H30FN7O — CID 142996689

IUPAC1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine
SMILES[H]/N=C(\C)C1(F)CC1C=C.[H]/N=C(\COC)n1cnc(Cn2ccnc2)c(CCC)/c1=N\[H]
InChIInChI=1S/C14H20N6O.C7H10FN/c1-3-4-11-12(7-19-6-5-17-9-19)18-10-20(14(11)16)13(15)8-21-2;1-3-6-4-7(6,8)5(2)9/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3;3,6,9H,1,4H2,2H3/b15-13+,16-14+;9-5+
InChIKeyJRNCQESLJNXGJP-DUEJPZCOSA-N
MW415.52 g/mol
LogP2.97
Rot. Bonds8

About 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine

1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine (PubChem CID 142996689) has the molecular formula C21H30FN7O and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine.

Molecular Properties

Compound Name1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine
PubChem CID142996689
Molecular FormulaC21H30FN7O
Molecular Weight415.52 g/mol
Exact Mass415.25
IUPAC Name1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine
SMILES[H]/N=C(\C)C1(F)CC1C=C.[H]/N=C(\COC)n1cnc(Cn2ccnc2)c(CCC)/c1=N\[H]
InChIInChI=1S/C14H20N6O.C7H10FN/c1-3-4-11-12(7-19-6-5-17-9-19)18-10-20(14(11)16)13(15)8-21-2;1-3-6-4-7(6,8)5(2)9/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3;3,6,9H,1,4H2,2H3/b15-13+,16-14+;9-5+
InChIKeyJRNCQESLJNXGJP-DUEJPZCOSA-N
XLogP2.97
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
3-Ethanimidoyl-6-(imidazol-1-ylmethyl)-5-propylpyrimidin-4-imine;1-(2-ethenylcyclopropyl)ethanimine
CID 142996661
6-(Imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine
CID 142996691

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine?
The IUPAC name of 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine (CID 142996689) is 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine.
What is the SMILES notation for 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine?
The canonical SMILES for 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine is [H]/N=C(\C)C1(F)CC1C=C.[H]/N=C(\COC)n1cnc(Cn2ccnc2)c(CCC)/c1=N\[H].
What is the InChIKey of 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine?
The InChIKey is JRNCQESLJNXGJP-DUEJPZCOSA-N. The full InChI is InChI=1S/C14H20N6O.C7H10FN/c1-3-4-11-12(7-19-6-5-17-9-19)18-10-20(14(11)16)13(15)8-21-2;1-3-6-4-7(6,8)5(2)9/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3;3,6,9H,1,4H2,2H3/b15-13+,16-14+;9-5+.
What are the key properties of 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine?
1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine has a molecular weight of 415.52 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenyl-1-fluorocyclopropyl)ethanimine;6-(imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine is sourced from PubChem (CID 142996689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).