N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide

C18H25FN6 — CID 143343054

IUPACN'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide
SMILESC=C/C(C)=C(F)\C=C/CCNC(=C)c1ncnc(C)c1N/N=C(\C)N
InChIInChI=1S/C18H25FN6/c1-6-12(2)16(19)9-7-8-10-21-13(3)17-18(25-24-15(5)20)14(4)22-11-23-17/h6-7,9,11,21,25H,1,3,8,10H2,2,4-5H3,(H2,20,24)/b9-7-,16-12+
InChIKeyIXLOOONMULJLTR-KOLAHXGDSA-N
MW344.44 g/mol
LogP3.43
Rot. Bonds9

About N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide

N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide (PubChem CID 143343054) has the molecular formula C18H25FN6 and a molecular weight of 344.44 g/mol. Its IUPAC name is N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide.

Molecular Properties

Compound NameN'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide
PubChem CID143343054
Molecular FormulaC18H25FN6
Molecular Weight344.44 g/mol
Exact Mass344.21
IUPAC NameN'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide
SMILESC=C/C(C)=C(F)\C=C/CCNC(=C)c1ncnc(C)c1N/N=C(\C)N
InChIInChI=1S/C18H25FN6/c1-6-12(2)16(19)9-7-8-10-21-13(3)17-18(25-24-15(5)20)14(4)22-11-23-17/h6-7,9,11,21,25H,1,3,8,10H2,2,4-5H3,(H2,20,24)/b9-7-,16-12+
InChIKeyIXLOOONMULJLTR-KOLAHXGDSA-N
XLogP3.43
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide?
The IUPAC name of N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide (CID 143343054) is N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide.
What is the SMILES notation for N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide?
The canonical SMILES for N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide is C=C/C(C)=C(F)\C=C/CCNC(=C)c1ncnc(C)c1N/N=C(\C)N.
What is the InChIKey of N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide?
The InChIKey is IXLOOONMULJLTR-KOLAHXGDSA-N. The full InChI is InChI=1S/C18H25FN6/c1-6-12(2)16(19)9-7-8-10-21-13(3)17-18(25-24-15(5)20)14(4)22-11-23-17/h6-7,9,11,21,25H,1,3,8,10H2,2,4-5H3,(H2,20,24)/b9-7-,16-12+.
What are the key properties of N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide?
N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide has a molecular weight of 344.44 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[1-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]ethenyl]-6-methylpyrimidin-5-yl]amino]ethanimidamide is sourced from PubChem (CID 143343054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).