5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine

C20H21FN2 — CID 70128636

IUPAC5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine
SMILESC=CCc1ccc(-c2ncc(C#CCCCC(C)F)cn2)cc1
InChIInChI=1S/C20H21FN2/c1-3-7-17-10-12-19(13-11-17)20-22-14-18(15-23-20)9-6-4-5-8-16(2)21/h3,10-16H,1,4-5,7-8H2,2H3
InChIKeyIDXPCTPAQKAWNG-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.75
Rot. Bonds6

About 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine

5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine (PubChem CID 70128636) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine
PubChem CID70128636
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC Name5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine
SMILESC=CCc1ccc(-c2ncc(C#CCCCC(C)F)cn2)cc1
InChIInChI=1S/C20H21FN2/c1-3-7-17-10-12-19(13-11-17)20-22-14-18(15-23-20)9-6-4-5-8-16(2)21/h3,10-16H,1,4-5,7-8H2,2H3
InChIKeyIDXPCTPAQKAWNG-UHFFFAOYSA-N
XLogP4.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline
CID 70127622
6-(6-fluorohept-1-ynyl)-2-prop-2-enylquinoxaline
CID 67637129
5-(6-fluorohept-1-ynyl)pyrimidine
CID 142658340
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine
CID 70128519
2-[6-(6-fluorohept-1-ynyl)naphthalen-2-yl]-6-prop-2-enylpyridine
CID 67636736
2-(4-fluorophenyl)-5-hex-1-ynylpyrimidine
CID 19386416
2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
CID 67636379
2-[5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrazine
CID 67636520
3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70128253
2-[3-(6-fluorohept-1-ynyl)phenyl]-3-(4-prop-2-enoxyphenyl)pyrazine
CID 67657277
7-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]hept-6-en-2-ol
CID 70263386
2-(4-bromophenyl)-5-hex-1-ynylpyrimidine
CID 19386326

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine?
The IUPAC name of 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine (CID 70128636) is 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine.
What is the SMILES notation for 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine?
The canonical SMILES for 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine is C=CCc1ccc(-c2ncc(C#CCCCC(C)F)cn2)cc1.
What is the InChIKey of 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine?
The InChIKey is IDXPCTPAQKAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2/c1-3-7-17-10-12-19(13-11-17)20-22-14-18(15-23-20)9-6-4-5-8-16(2)21/h3,10-16H,1,4-5,7-8H2,2H3.
What are the key properties of 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine?
5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine has a molecular weight of 308.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine is sourced from PubChem (CID 70128636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).