2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide

C22H32FN7O — CID 142996698

IUPAC2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide
SMILESC#CC/C=C\N=C\CF.CCCC1=C(Cn2ccnc2C)N=CN(/N=C(\N)COC)C1
InChIInChI=1S/C15H24N6O.C7H8FN/c1-4-5-13-8-21(19-15(16)10-22-3)11-18-14(13)9-20-7-6-17-12(20)2;1-2-3-4-6-9-7-5-8/h6-7,11H,4-5,8-10H2,1-3H3,(H2,16,19);1,4,6-7H,3,5H2/b;6-4-,9-7+
InChIKeyOAQJFZGFPNBLKD-DNHGSZRKSA-N
MW429.54 g/mol
LogP3.07
Rot. Bonds10

About 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide

2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide (PubChem CID 142996698) has the molecular formula C22H32FN7O and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide.

Molecular Properties

Compound Name2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide
PubChem CID142996698
Molecular FormulaC22H32FN7O
Molecular Weight429.54 g/mol
Exact Mass429.27
IUPAC Name2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide
SMILESC#CC/C=C\N=C\CF.CCCC1=C(Cn2ccnc2C)N=CN(/N=C(\N)COC)C1
InChIInChI=1S/C15H24N6O.C7H8FN/c1-4-5-13-8-21(19-15(16)10-22-3)11-18-14(13)9-20-7-6-17-12(20)2;1-2-3-4-6-9-7-5-8/h6-7,11H,4-5,8-10H2,1-3H3,(H2,16,19);1,4,6-7H,3,5H2/b;6-4-,9-7+
InChIKeyOAQJFZGFPNBLKD-DNHGSZRKSA-N
XLogP3.07
TPSA93.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996610
ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
CID 142996637
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996677
ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene
CID 142996707
N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide
CID 142996716
(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene
CID 142996719
1-fluoro-N-[(Z)-prop-1-enyl]propan-2-imine;2-hydroxy-2-methyl-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]propanimidamide
CID 142996727
2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide
CID 142996700
N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide
CID 142996708

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide?
The IUPAC name of 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide (CID 142996698) is 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide.
What is the SMILES notation for 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide?
The canonical SMILES for 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide is C#CC/C=C\N=C\CF.CCCC1=C(Cn2ccnc2C)N=CN(/N=C(\N)COC)C1.
What is the InChIKey of 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide?
The InChIKey is OAQJFZGFPNBLKD-DNHGSZRKSA-N. The full InChI is InChI=1S/C15H24N6O.C7H8FN/c1-4-5-13-8-21(19-15(16)10-22-3)11-18-14(13)9-20-7-6-17-12(20)2;1-2-3-4-6-9-7-5-8/h6-7,11H,4-5,8-10H2,1-3H3,(H2,16,19);1,4,6-7H,3,5H2/b;6-4-,9-7+.
What are the key properties of 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide?
2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide has a molecular weight of 429.54 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide is sourced from PubChem (CID 142996698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).