N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide

C25H25FN6 — CID 137145021

IUPACN'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide
SMILESC=N/C=N/C=C(\C)C1=NCC(=C(\C=C/C)c2ccc(F)cc2)/C(=N/Cc2ccccn2)N1
InChIInChI=1S/C25H25FN6/c1-4-7-22(19-9-11-20(26)12-10-19)23-16-31-24(18(2)14-28-17-27-3)32-25(23)30-15-21-8-5-6-13-29-21/h4-14,17H,3,15-16H2,1-2H3,(H,30,31,32)/b7-4-,18-14+,23-22-,28-17+
InChIKeyATVPKDNZWSUSEP-FZUDCSRASA-N
MW428.52 g/mol
LogP4.78
Rot. Bonds7

About N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide

N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide (PubChem CID 137145021) has the molecular formula C25H25FN6 and a molecular weight of 428.52 g/mol. Its IUPAC name is N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide
PubChem CID137145021
Molecular FormulaC25H25FN6
Molecular Weight428.52 g/mol
Exact Mass428.21
IUPAC NameN'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide
SMILESC=N/C=N/C=C(\C)C1=NCC(=C(\C=C/C)c2ccc(F)cc2)/C(=N/Cc2ccccn2)N1
InChIInChI=1S/C25H25FN6/c1-4-7-22(19-9-11-20(26)12-10-19)23-16-31-24(18(2)14-28-17-27-3)32-25(23)30-15-21-8-5-6-13-29-21/h4-14,17H,3,15-16H2,1-2H3,(H,30,31,32)/b7-4-,18-14+,23-22-,28-17+
InChIKeyATVPKDNZWSUSEP-FZUDCSRASA-N
XLogP4.78
TPSA74.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide?
The IUPAC name of N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide (CID 137145021) is N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide is C=N/C=N/C=C(\C)C1=NCC(=C(\C=C/C)c2ccc(F)cc2)/C(=N/Cc2ccccn2)N1.
What is the InChIKey of N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide?
The InChIKey is ATVPKDNZWSUSEP-FZUDCSRASA-N. The full InChI is InChI=1S/C25H25FN6/c1-4-7-22(19-9-11-20(26)12-10-19)23-16-31-24(18(2)14-28-17-27-3)32-25(23)30-15-21-8-5-6-13-29-21/h4-14,17H,3,15-16H2,1-2H3,(H,30,31,32)/b7-4-,18-14+,23-22-,28-17+.
What are the key properties of N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide?
N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide has a molecular weight of 428.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 137145021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).