5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine

C26H29FN2O — CID 67636369

IUPAC5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
SMILESC=CCOc1ccc(-c2cc(CCCCCC(C)F)ccc2-c2cncnc2)cc1
InChIInChI=1S/C26H29FN2O/c1-3-15-30-24-12-10-22(11-13-24)26-16-21(8-6-4-5-7-20(2)27)9-14-25(26)23-17-28-19-29-18-23/h3,9-14,16-20H,1,4-8,15H2,2H3
InChIKeyZASHQJFULISNPC-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.84
Rot. Bonds11

About 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine

5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine (PubChem CID 67636369) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
PubChem CID67636369
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
SMILESC=CCOc1ccc(-c2cc(CCCCCC(C)F)ccc2-c2cncnc2)cc1
InChIInChI=1S/C26H29FN2O/c1-3-15-30-24-12-10-22(11-13-24)26-16-21(8-6-4-5-7-20(2)27)9-14-25(26)23-17-28-19-29-18-23/h3,9-14,16-20H,1,4-8,15H2,2H3
InChIKeyZASHQJFULISNPC-UHFFFAOYSA-N
XLogP6.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

GW-2580
CID 11617559
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
5-[[4-Methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine
CID 11450525
(2s)-2-(4-Methoxy-3,5-Dimethylphenyl)-5-Methyl-2-(3-Pyrimidin-5-Ylphenyl)-2h-Imidazol-4-Amine
CID 49836033
5-(4-(Benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-diamine
CID 11046337
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
N~4~,N~4~-dimethyl-5-(4-phenoxyphenyl)-2,4-pyrimidinediamine
CID 1473168
Pyrimidine, 5-hexyl-2-[4-(pentyloxy)phenyl]-
CID 12238609
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
(2S,3S)-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10643148

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The IUPAC name of 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine (CID 67636369) is 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine is C=CCOc1ccc(-c2cc(CCCCCC(C)F)ccc2-c2cncnc2)cc1.
What is the InChIKey of 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The InChIKey is ZASHQJFULISNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-3-15-30-24-12-10-22(11-13-24)26-16-21(8-6-4-5-7-20(2)27)9-14-25(26)23-17-28-19-29-18-23/h3,9-14,16-20H,1,4-8,15H2,2H3.
What are the key properties of 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine has a molecular weight of 404.53 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine is sourced from PubChem (CID 67636369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).