2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine

C24H27FN2O — CID 70129073

IUPAC2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
SMILESC=CCOc1ccc2cc(-c3cnc(CCCCCC(C)F)nc3)ccc2c1
InChIInChI=1S/C24H27FN2O/c1-3-13-28-23-12-11-19-14-20(9-10-21(19)15-23)22-16-26-24(27-17-22)8-6-4-5-7-18(2)25/h3,9-12,14-18H,1,4-8,13H2,2H3
InChIKeyCQUPIZZNPVQYPJ-UHFFFAOYSA-N
MW378.49 g/mol
LogP6.32
Rot. Bonds10

About 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine

2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine (PubChem CID 70129073) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
PubChem CID70129073
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
SMILESC=CCOc1ccc2cc(-c3cnc(CCCCCC(C)F)nc3)ccc2c1
InChIInChI=1S/C24H27FN2O/c1-3-13-28-23-12-11-19-14-20(9-10-21(19)15-23)22-16-26-24(27-17-22)8-6-4-5-7-18(2)25/h3,9-12,14-18H,1,4-8,13H2,2H3
InChIKeyCQUPIZZNPVQYPJ-UHFFFAOYSA-N
XLogP6.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 56.32
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

2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
5-[[4-Methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine
CID 11450525
Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
5-(4-(Benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-diamine
CID 11046337
N~4~,N~4~-dimethyl-5-(4-phenoxyphenyl)-2,4-pyrimidinediamine
CID 1473168
Cysteine Protease inhibitor
CID 12000657
Pyrimidine, 5-hexyl-2-[4-(pentyloxy)phenyl]-
CID 12238609
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
5-[[3-Ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 11234309
5-[3-Ethoxy-4-(3-phenoxy-propoxy)-benzyl]-pyrimidine-2,4-diamine
CID 11383848
5-[(4-Benzyloxy)benzyl]-2,4-diaminopyrimidine
CID 463128

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The IUPAC name of 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine (CID 70129073) is 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The canonical SMILES for 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine is C=CCOc1ccc2cc(-c3cnc(CCCCCC(C)F)nc3)ccc2c1.
What is the InChIKey of 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The InChIKey is CQUPIZZNPVQYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-3-13-28-23-12-11-19-14-20(9-10-21(19)15-23)22-16-26-24(27-17-22)8-6-4-5-7-18(2)25/h3,9-12,14-18H,1,4-8,13H2,2H3.
What are the key properties of 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine has a molecular weight of 378.49 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 70129073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).